benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate

C36H39N3O5 — CID 23574370

IUPACbenzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESO=C[C@H](Cc1ccccc1)NC(=O)N(CCc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H39N3O5/c40-26-32(23-29-15-7-2-8-16-29)37-35(42)39(22-21-28-13-5-1-6-14-28)25-34(41)33(24-30-17-9-3-10-18-30)38-36(43)44-27-31-19-11-4-12-20-31/h1-20,26,32-34,41H,21-25,27H2,(H,37,42)(H,38,43)/t32-,33?,34?/m0/s1
InChIKeyNUCHDEMVSCCAQZ-BGVJURHFSA-N
MW593.72 g/mol
LogP4.95
Rot. Bonds15

About benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate

benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 23574370) has the molecular formula C36H39N3O5 and a molecular weight of 593.72 g/mol. Its IUPAC name is benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID23574370
Molecular FormulaC36H39N3O5
Molecular Weight593.72 g/mol
Exact Mass593.29
IUPAC Namebenzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESO=C[C@H](Cc1ccccc1)NC(=O)N(CCc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H39N3O5/c40-26-32(23-29-15-7-2-8-16-29)37-35(42)39(22-21-28-13-5-1-6-14-28)25-34(41)33(24-30-17-9-3-10-18-30)38-36(43)44-27-31-19-11-4-12-20-31/h1-20,26,32-34,41H,21-25,27H2,(H,37,42)(H,38,43)/t32-,33?,34?/m0/s1
InChIKeyNUCHDEMVSCCAQZ-BGVJURHFSA-N
XLogP4.95
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10190666
benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate
CID 54196079
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
benzyl N-[(2R)-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl]carbamate
CID 89155610
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10300405
benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 158611683
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate (CID 23574370) is benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate is O=C[C@H](Cc1ccccc1)NC(=O)N(CCc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is NUCHDEMVSCCAQZ-BGVJURHFSA-N. The full InChI is InChI=1S/C36H39N3O5/c40-26-32(23-29-15-7-2-8-16-29)37-35(42)39(22-21-28-13-5-1-6-14-28)25-34(41)33(24-30-17-9-3-10-18-30)38-36(43)44-27-31-19-11-4-12-20-31/h1-20,26,32-34,41H,21-25,27H2,(H,37,42)(H,38,43)/t32-,33?,34?/m0/s1.
What are the key properties of benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate?
benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 593.72 g/mol, XLogP of 4.95, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 23574370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).