[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid

C39H44N4O6 — CID 87388739

IUPAC[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid
SMILESO=CC(Cc1ccccc1)NCCC[C@@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)O
InChIInChI=1S/C39H44N4O6/c44-28-34(25-30-16-7-2-8-17-30)40-23-13-22-33(24-29-14-5-1-6-15-29)39(43-38(48)49,27-32-20-11-4-12-21-32)42-35(36(45)41-37(46)47)26-31-18-9-3-10-19-31/h1-12,14-21,28,33-35,40,42-43H,13,22-27H2,(H,41,45)(H,46,47)(H,48,49)/t33-,34?,35-,39?/m0/s1
InChIKeyQGOFHCIKTGDGLN-IVFXSKLHSA-N
MW664.80 g/mol
LogP5.23
Rot. Bonds19

About [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid

[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid (PubChem CID 87388739) has the molecular formula C39H44N4O6 and a molecular weight of 664.80 g/mol. Its IUPAC name is [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid
PubChem CID87388739
Molecular FormulaC39H44N4O6
Molecular Weight664.80 g/mol
Exact Mass664.33
IUPAC Name[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid
SMILESO=CC(Cc1ccccc1)NCCC[C@@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)O
InChIInChI=1S/C39H44N4O6/c44-28-34(25-30-16-7-2-8-17-30)40-23-13-22-33(24-29-14-5-1-6-15-29)39(43-38(48)49,27-32-20-11-4-12-21-32)42-35(36(45)41-37(46)47)26-31-18-9-3-10-19-31/h1-12,14-21,28,33-35,40,42-43H,13,22-27H2,(H,41,45)(H,46,47)(H,48,49)/t33-,34?,35-,39?/m0/s1
InChIKeyQGOFHCIKTGDGLN-IVFXSKLHSA-N
XLogP5.23
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 55.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid 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

[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid
CID 87387345
[(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid
CID 87388792
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid
CID 118495769
2-(ethylamino)-3-phenylpropanal
CID 3325220
tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 5487606
(2S)-N-[(2R)-2-benzyl-1-hydroxy-3-oxopropan-2-yl]-2-(methylamino)-3-phenylpropanamide
CID 155138038
(2-methyl-1-oxo-3-phenylpropan-2-yl)carbamic acid
CID 87612069
[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]-1-phenylpentan-2-yl]carbamic acid
CID 118495795
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
[difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid
CID 173298475

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid?
The IUPAC name of [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid (CID 87388739) is [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid is O=CC(Cc1ccccc1)NCCC[C@@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)O.
What is the InChIKey of [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid?
The InChIKey is QGOFHCIKTGDGLN-IVFXSKLHSA-N. The full InChI is InChI=1S/C39H44N4O6/c44-28-34(25-30-16-7-2-8-17-30)40-23-13-22-33(24-29-14-5-1-6-15-29)39(43-38(48)49,27-32-20-11-4-12-21-32)42-35(36(45)41-37(46)47)26-31-18-9-3-10-19-31/h1-12,14-21,28,33-35,40,42-43H,13,22-27H2,(H,41,45)(H,46,47)(H,48,49)/t33-,34?,35-,39?/m0/s1.
What are the key properties of [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid?
[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid has a molecular weight of 664.80 g/mol, XLogP of 5.23, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid is sourced from PubChem (CID 87388739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).