benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H26N4O4 — CID 32952649

IUPACbenzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILES[N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H26N4O4/c28-29-18-25(32)23(16-20-10-4-1-5-11-20)30-26(33)24(17-21-12-6-2-7-13-21)31-27(34)35-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,30,33)(H,31,34)/t23-,24+/m0/s1
InChIKeyJIFSOVRQDDYNAH-BJKOFHAPSA-N
MW470.53 g/mol
LogP3.12
Rot. Bonds11

About benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 32952649) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID32952649
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Namebenzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILES[N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H26N4O4/c28-29-18-25(32)23(16-20-10-4-1-5-11-20)30-26(33)24(17-21-12-6-2-7-13-21)31-27(34)35-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,30,33)(H,31,34)/t23-,24+/m0/s1
InChIKeyJIFSOVRQDDYNAH-BJKOFHAPSA-N
XLogP3.12
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R)-1-[[(2S)-5-diazo-3,4-dioxo-1-phenylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137068048
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine
CID 173253616
[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate
CID 101377592
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide
CID 101201806
2-diazoacetaldehyde;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 173250725

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 32952649) is benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is JIFSOVRQDDYNAH-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H26N4O4/c28-29-18-25(32)23(16-20-10-4-1-5-11-20)30-26(33)24(17-21-12-6-2-7-13-21)31-27(34)35-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,30,33)(H,31,34)/t23-,24+/m0/s1.
What are the key properties of benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 470.53 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 32952649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).