benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate

C38H60N6O8 — CID 67834187

IUPACbenzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate
SMILESCCCC[C@H](NC(=O)[C@@H](NNC(=O)OCc1ccccc1)C(C)C)[C@@H](O)[C@H](O)[C@H](CCCC)NC(=O)[C@@H](NNC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C38H60N6O8/c1-7-9-21-29(39-35(47)31(25(3)4)41-43-37(49)51-23-27-17-13-11-14-18-27)33(45)34(46)30(22-10-8-2)40-36(48)32(26(5)6)42-44-38(50)52-24-28-19-15-12-16-20-28/h11-20,25-26,29-34,41-42,45-46H,7-10,21-24H2,1-6H3,(H,39,47)(H,40,48)(H,43,49)(H,44,50)/t29-,30-,31-,32-,33+,34+/m0/s1
InChIKeyBOQTXXRSLZSSAT-UWPASDSESA-N
MW728.93 g/mol
LogP3.97
Rot. Bonds23

About benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate

benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate (PubChem CID 67834187) has the molecular formula C38H60N6O8 and a molecular weight of 728.93 g/mol. Its IUPAC name is benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate
PubChem CID67834187
Molecular FormulaC38H60N6O8
Molecular Weight728.93 g/mol
Exact Mass728.45
IUPAC Namebenzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate
SMILESCCCC[C@H](NC(=O)[C@@H](NNC(=O)OCc1ccccc1)C(C)C)[C@@H](O)[C@H](O)[C@H](CCCC)NC(=O)[C@@H](NNC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C38H60N6O8/c1-7-9-21-29(39-35(47)31(25(3)4)41-43-37(49)51-23-27-17-13-11-14-18-27)33(45)34(46)30(22-10-8-2)40-36(48)32(26(5)6)42-44-38(50)52-24-28-19-15-12-16-20-28/h11-20,25-26,29-34,41-42,45-46H,7-10,21-24H2,1-6H3,(H,39,47)(H,40,48)(H,43,49)(H,44,50)/t29-,30-,31-,32-,33+,34+/m0/s1
InChIKeyBOQTXXRSLZSSAT-UWPASDSESA-N
XLogP3.97
TPSA199.38 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.93
LogP ≤ 53.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S,3S)-1-[[(2S)-1-[[6-hydroxy-7-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]undecan-5-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10795874
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
ethyl 2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 22956502
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 5480850

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate?
The IUPAC name of benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate (CID 67834187) is benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate.
What is the SMILES notation for benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate?
The canonical SMILES for benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate is CCCC[C@H](NC(=O)[C@@H](NNC(=O)OCc1ccccc1)C(C)C)[C@@H](O)[C@H](O)[C@H](CCCC)NC(=O)[C@@H](NNC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate?
The InChIKey is BOQTXXRSLZSSAT-UWPASDSESA-N. The full InChI is InChI=1S/C38H60N6O8/c1-7-9-21-29(39-35(47)31(25(3)4)41-43-37(49)51-23-27-17-13-11-14-18-27)33(45)34(46)30(22-10-8-2)40-36(48)32(26(5)6)42-44-38(50)52-24-28-19-15-12-16-20-28/h11-20,25-26,29-34,41-42,45-46H,7-10,21-24H2,1-6H3,(H,39,47)(H,40,48)(H,43,49)(H,44,50)/t29-,30-,31-,32-,33+,34+/m0/s1.
What are the key properties of benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate?
benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate has a molecular weight of 728.93 g/mol, XLogP of 3.97, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S)-1-[[(5S,6R,7R,8S)-6,7-dihydroxy-8-[[(2S)-3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)butanoyl]amino]dodecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]carbamate is sourced from PubChem (CID 67834187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).