Cas no 119613-52-4 (Butanediamide,N1-(41-amino-7,16,25,34-tetraoxo-6,10,15,19,24,28,33,37-octaazahentetracont-1-yl)-2-[[(4-hydroxy-1H-indol-3-yl)acetyl]amino]-,(2S)- (9CI))
![Butanediamide,N1-(41-amino-7,16,25,34-tetraoxo-6,10,15,19,24,28,33,37-octaazahentetracont-1-yl)-2-[[(4-hydroxy-1H-indol-3-yl)acetyl]amino]-,(2S)- (9CI) structure](https://ossimg.kuujia.com/scimg/120000/119613-52-4x500.png)
119613-52-4 structure
Product Name:Butanediamide,N1-(41-amino-7,16,25,34-tetraoxo-6,10,15,19,24,28,33,37-octaazahentetracont-1-yl)-2-[[(4-hydroxy-1H-indol-3-yl)acetyl]amino]-,(2S)- (9CI)
CAS No:119613-52-4
MF:C47H83N13O8
MW:958.244230508804
CID:173667
Update Time:2024-03-01
Butanediamide,N1-(41-amino-7,16,25,34-tetraoxo-6,10,15,19,24,28,33,37-octaazahentetracont-1-yl)-2-[[(4-hydroxy-1H-indol-3-yl)acetyl]amino]-,(2S)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Butanediamide,N1-(41-amino-7,16,25,34-tetraoxo-6,10,15,19,24,28,33,37-octaazahentetracont-1-yl)-2-[[(4-hydroxy-1H-indol-3-yl)acetyl]amino]-,(2S)- (9CI)
- Butanediamide,N1-(41-amino-7,16,25,34-tetraoxo-6,10,15,19,24,28,33,37-octaazahentetracont-1-yl)-2-[[(4-hydroxy-1H-indol-3-yl)acetyl]amino]-,(S)-
- Nephilatoxin 6
- NPTX 6
- Butanediamide, N1-(41-amino-7,16,25,34-tetraoxo-6,10,15,19,24,28,33,37-octaazahentetracont-1-yl)-2-[[(4-hydroxy-1H-indol-3-yl)acetyl]amino]-, (2S)- (9CI)
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- Inchi： 1S/C47H83N13O8/c48-19-2-5-20-50-29-15-42(64)55-25-9-7-22-52-31-17-44(66)57-27-11-8-23-53-32-18-43(65)56-26-10-6-21-51-30-16-41(63)54-24-3-1-4-28-58-47(68)38(34-40(49)62)60-45(67)33-36-35-59-37-13-12-14-39(61)46(36)37/h12-14,35,38,50-53,59,61H,1-11,15-34,48H2,(H2,49,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,58,68)(H,60,67)/t38-/m0/s1
- InChI Key： BNAWODXLBHBKPJ-LHEWISCISA-N
- SMILES： C(NCCCCCNC(=O)CCNCCCCNC(=O)CCNCCCCNC(=O)CCNCCCCNC(=O)CCNCCCCN)(=O)[C@@H](NC(CC1C2=C(NC=1)C=CC=C2O)=O)CC(N)=O
Computed Properties
- Exact Mass: 272.08309
- Hydrogen Bond Donor Count: 14
- Hydrogen Bond Acceptor Count: 21
- Heavy Atom Count: 68
- XLogP3: -2.672
Experimental Properties
- Density: 1.169±0.06 g/cm3(Predicted)
- Boiling Point: 1319.5±65.0 °C(Predicted)
- PSA: 52.54
- pka: 9.76±0.40(Predicted)
Butanediamide,N1-(41-amino-7,16,25,34-tetraoxo-6,10,15,19,24,28,33,37-octaazahentetracont-1-yl)-2-[[(4-hydroxy-1H-indol-3-yl)acetyl]amino]-,(2S)- (9CI) Related Literature
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Ni-Na Sun,Fengli Qu,Xiaobing Zhang,Shufang Zhang,Jinmao You Analyst, 2015,140, 1827-1831
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