Cas no 155547-94-7 (L-Proline,2-hydroxy-3-methylpentanoyl-L-leucyl-N5-[N-[3-[2-[1-[(3-amino-5-methyl-1,2-dioxohexyl)amino]ethyl]-4-oxazolyl]-1-oxo-2-propenyl]-5-hydroxy-L-tryptophyl]-L-ornithyl-,cyclic (4®3)-peptide (9CI))

L-Proline,2-hydroxy-3-methylpentanoyl-L-leucyl-N5-[N-[3-[2-[1-[(3-amino-5-methyl-1,2-dioxohexyl)amino]ethyl]-4-oxazolyl]-1-oxo-2-propenyl]-5-hydroxy-L-tryptophyl]-L-ornithyl-,cyclic (4®3)-peptide (9CI) structure
155547-94-7 structure
Product Name:L-Proline,2-hydroxy-3-methylpentanoyl-L-leucyl-N5-[N-[3-[2-[1-[(3-amino-5-methyl-1,2-dioxohexyl)amino]ethyl]-4-oxazolyl]-1-oxo-2-propenyl]-5-hydroxy-L-tryptophyl]-L-ornithyl-,cyclic (4®3)-peptide (9CI)
CAS No:155547-94-7
MF:C48H67N9O11
MW:946.099292039871
CID:196545
PubChem ID:6443506
Update Time:2025-04-19

L-Proline,2-hydroxy-3-methylpentanoyl-L-leucyl-N5-[N-[3-[2-[1-[(3-amino-5-methyl-1,2-dioxohexyl)amino]ethyl]-4-oxazolyl]-1-oxo-2-propenyl]-5-hydroxy-L-tryptophyl]-L-ornithyl-,cyclic (4®3)-peptide (9CI) Chemical and Physical Properties

Names and Identifiers

    • 3-amino-N-[1-[4-[(E)-3-[[(2S)-1-[[(4S)-4-amino-5-[(2S)-2-[(2S)-2-amino-4-methylpentanoyl]-2-formyl-3-(2-hydroxy-3-methylpentanoyl)-3H-pyrrol-1-yl]-5-oxopentyl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxop
    • L-Proline,2-hydroxy-3-methylpentanoyl-L-leucyl-N5-[N-[3-[2-[1-[(3-amino-5-methyl-1,2-dioxohexyl)amino]ethyl]-4-oxazolyl]-1-ox
    • 3)-peptide (9CI)
    • L-Proline, N-(2-hydroxy-3-methyl-1-oxopentyl)-L-leucyl-N5-(N-(3-(2-(1-((3-amino-5-methyl-1,2-dioxohexyl)amino)ethyl)-4-oxazolyl)-1-oxo-2-propenyl)-5-hydroxy-L-tryptophyl)-L-ornithyl-, cyclic (3-2)-peptide
    • L-Proline,2-hydroxy-3-methylpentanoyl-L-leucyl-N5-[N-[3-[2-[1-[(3-amino-5-methyl-1,2-dioxohexyl)amino]ethyl]-4-oxazolyl]-1-oxo-2-propenyl]-5-hydroxy-L-tryptophyl]-L-ornithyl-,cyclic (4&reg
    • N-{(4S)-4-amino-5-[(2S)-2-[(2S)-2-amino-4-methylpentanoyl]-2-formyl-3-(2-hydroxy-3-methylpentanoyl)-2,3-dihydro-1H-pyrrol-1-yl]-5-oxopentyl}-Nα-[(2E)-3-(2-{1-[(3-amino-5-methyl-2-oxohexanoyl)amino]ethyl}-1,3-oxazol-4-yl)prop-2-enoyl]-
    • Discobahamin B
    • 3-amino-N-[1-[4-[(E)-3-[[(2S)-1-[[(4S)-4-amino-5-[(2S)-2-[(2S)-2-amino-4-methylpentanoyl]-2-formyl-3-(2-hydroxy-3-methylpentanoyl)-3H-pyrrol-1-yl]-5-oxopentyl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]ethyl]-5-methyl-2-oxohexanamide
    • 155547-94-7
    • L-Proline,2-hydroxy-3-methylpentanoyl-L-leucyl-N5-[N-[3-[2-[1-[(3-amino-5-methyl-1,2-dioxohexyl)amino]ethyl]-4-oxazolyl]-1-oxo-2-propenyl]-5-hydroxy-L-tryptophyl]-L-ornithyl-,cyclic (4®3)-peptide (9CI)
    • Inchi： 1S/C48H67N9O11/c1-8-27(6)40(61)41(62)33-15-17-57(48(33,24-58)43(64)36(51)19-26(4)5)47(67)34(49)10-9-16-52-44(65)38(20-29-22-53-37-13-12-31(59)21-32(29)37)56-39(60)14-11-30-23-68-46(55-30)28(7)54-45(66)42(63)35(50)18-25(2)3/h11-15,17,21-28,33-36,38,40,53,59,61H,8-10,16,18-20,49-51H2,1-7H3,(H,52,65)(H,54,66)(H,56,60)/b14-11+/t27?,28?,33?,34-,35?,36-,38-,40?,48+/m0/s1
    • InChI Key： KDLUPVWOLLFUAU-LTVSEDGOSA-N
    • SMILES： O=C([C@H](CC(C)C)N)[C@@]1(C=O)C(C(C(C(C)CC)O)=O)C=CN1C([C@H](CCCNC([C@H](CC1=CNC2C=CC(=CC1=2)O)NC(/C=C/C1=COC(C(C)NC(C(C(CC(C)C)N)=O)=O)=N1)=O)=O)N)=O

Computed Properties

  • Exact Mass: 945.496004
  • Monoisotopic Mass: 945.496004
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 68
  • Rotatable Bond Count: 26
  • Complexity: 1860
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 5
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 336
  • XLogP3: 1.8

Experimental Properties

  • Color/Form: Solid powder
  • Density: 1.299
  • Refractive Index: 1.616

L-Proline,2-hydroxy-3-methylpentanoyl-L-leucyl-N5-[N-[3-[2-[1-[(3-amino-5-methyl-1,2-dioxohexyl)amino]ethyl]-4-oxazolyl]-1-oxo-2-propenyl]-5-hydroxy-L-tryptophyl]-L-ornithyl-,cyclic (4®3)-peptide (9CI) Security Information

  • Signal Word：Warning
  • Storage Condition：Dry, dark and store at 0-4℃ for short term (days to weeks) or -20℃ for long term (Store correctly 2-3years).

L-Proline,2-hydroxy-3-methylpentanoyl-L-leucyl-N5-[N-[3-[2-[1-[(3-amino-5-methyl-1,2-dioxohexyl)amino]ethyl]-4-oxazolyl]-1-oxo-2-propenyl]-5-hydroxy-L-tryptophyl]-L-ornithyl-,cyclic (4®3)-peptide (9CI) Related Literature

Related Categories

155547-94-7 (L-Proline,2-hydroxy-3-methylpentanoyl-L-leucyl-N5-[N-[3-[2-[1-[(3-amino-5-methyl-1,2-dioxohexyl)amino]ethyl]-4-oxazolyl]-1-oxo-2-propenyl]-5-hydroxy-L-tryptophyl]-L-ornithyl-,cyclic (4®3)-peptide (9CI)) Related Products

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