Cas no 141205-31-4 (2H-Pyrrol-2-one,1-[N-[(2R,4R)-2,4-dimethyl-1-oxooctyl]-N-methyl-L-leucyl-O-acetyl-L-threonyl-N-methyl-L-valyl-(4S)-4-hydroxy-L-prolyl]-1,5-dihydro-5-methyl-,(5S)-)
141205-31-4 structure
Product Name:2H-Pyrrol-2-one,1-[N-[(2R,4R)-2,4-dimethyl-1-oxooctyl]-N-methyl-L-leucyl-O-acetyl-L-threonyl-N-methyl-L-valyl-(4S)-4-hydroxy-L-prolyl]-1,5-dihydro-5-methyl-,(5S)-
CAS No:141205-31-4
MF:C39H65N5O9
MW:747.96151137352
CID:161844
PubChem ID:5489469
Update Time:2025-04-19
2H-Pyrrol-2-one,1-[N-[(2R,4R)-2,4-dimethyl-1-oxooctyl]-N-methyl-L-leucyl-O-acetyl-L-threonyl-N-methyl-L-valyl-(4S)-4-hydroxy-L-prolyl]-1,5-dihydro-5-methyl-,(5S)- Chemical and Physical Properties
Names and Identifiers
-
- 2H-Pyrrol-2-one,1-[N-[(2R,4R)-2,4-dimethyl-1-oxooctyl]-N-methyl-L-leucyl-O-acetyl-L-threonyl-N-methyl-L-valyl-(4S)-4-hydroxy-L-prolyl]-1,5-dihydro-5-methyl-,(5S)-
- [(2R,3S)-4-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobuta
- 2H-Pyrrol-2-one,1-[N-[(2R,4R)-2,4-dimethyl-1-oxooctyl]-N-methyl-L-leucyl-O-acetyl-L-threonyl-N...
- 2H-Pyrrol-2-one,1-[N-[(2R,4R)-2,4-dimethyl-1-oxooctyl]-N-methyl-L-leucyl-O-acetyl-L-threonyl-N-methyl-L-valyl-(4S)-4-hydroxy-
- (1R,2S)-3-({N-[(2R,4R)-2,4-dimethyloctanoyl]-N-methyl-L-leucyl}amino)-2-{[(1S)-1-{[(2S,4S)-4-hydroxy-2-{[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}pyrrolidin-1-yl]carbonyl}-2-methylpropyl](methyl)amino}-1-methyl-3-oxo
- Microcolin A
- Threoninamide, N-(2,4-dimethyl-1-oxooctyl)-N-methylleucyl-N-(1-((2-((2,5-dihydro-2-methyl-5-oxo-1H-pyrrol-1-yl)carbonyl)-4-hydroxy-1-pyrrolidinyl)carbonyl)-2-methylpropyl)-N-methyl-, 23-acetate
- DTXSID50161599
- [(2R,3S)-4-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate
- 141205-31-4
-
- Inchi: 1S/C39H65N5O9/c1-13-14-15-24(6)19-25(7)37(50)41(11)30(18-22(2)3)35(48)40-36(49)34(27(9)53-28(10)45)42(12)33(23(4)5)39(52)43-21-29(46)20-31(43)38(51)44-26(8)16-17-32(44)47/h16-17,22-27,29-31,33-34,46H,13-15,18-21H2,1-12H3,(H,40,48,49)/t24-,25-,26+,27-,29+,30+,31+,33+,34+/m1/s1
- InChI Key: LFFWFYBOECMGHL-PLBHUYDJSA-N
- SMILES: O[C@@H]1CN(C([C@H](C(C)C)N(C)[C@H](C(NC([C@H](CC(C)C)N(C)C([C@H](C)C[C@H](C)CCCC)=O)=O)=O)[C@@H](C)OC(C)=O)=O)[C@H](C(N2C(C=C[C@@H]2C)=O)=O)C1
Computed Properties
- Exact Mass: 747.478229
- Monoisotopic Mass: 747.478229
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 53
- Rotatable Bond Count: 19
- Complexity: 1370
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 174
- Surface Charge: 0
- Tautomer Count: 3
- XLogP3: 5.1
Experimental Properties
- Density: 1.147
- Boiling Point: 862.5°Cat760mmHg
- Flash Point: 475.4°C
- Refractive Index: 1.524
2H-Pyrrol-2-one,1-[N-[(2R,4R)-2,4-dimethyl-1-oxooctyl]-N-methyl-L-leucyl-O-acetyl-L-threonyl-N-methyl-L-valyl-(4S)-4-hydroxy-L-prolyl]-1,5-dihydro-5-methyl-,(5S)- Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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