benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate

C32H35N5O8 — CID 54063601

IUPACbenzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate
SMILESO=C(NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(C(=O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C32H35N5O8/c38-29(22-44-26-11-5-2-6-12-26)36(24-15-17-25(18-16-24)37(42)43)31(40)28(35-30(39)27-13-7-19-33-27)14-8-20-34-32(41)45-21-23-9-3-1-4-10-23/h1-6,9-12,15-18,27-28,33H,7-8,13-14,19-22H2,(H,34,41)(H,35,39)/t27-,28-/m0/s1
InChIKeyMBKUZQWUVXJVFP-NSOVKSMOSA-N
MW617.66 g/mol
LogP3.48
Rot. Bonds14

About benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate

benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate (PubChem CID 54063601) has the molecular formula C32H35N5O8 and a molecular weight of 617.66 g/mol. Its IUPAC name is benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate
PubChem CID54063601
Molecular FormulaC32H35N5O8
Molecular Weight617.66 g/mol
Exact Mass617.25
IUPAC Namebenzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate
SMILESO=C(NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(C(=O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C32H35N5O8/c38-29(22-44-26-11-5-2-6-12-26)36(24-15-17-25(18-16-24)37(42)43)31(40)28(35-30(39)27-13-7-19-33-27)14-8-20-34-32(41)45-21-23-9-3-1-4-10-23/h1-6,9-12,15-18,27-28,33H,7-8,13-14,19-22H2,(H,34,41)(H,35,39)/t27-,28-/m0/s1
InChIKeyMBKUZQWUVXJVFP-NSOVKSMOSA-N
XLogP3.48
TPSA169.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.66
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 156628376
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 161304880
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(2S)-N-[5-[[1-hydroxy-2-methyl-2-[methyl-(4-nitrobenzoyl)amino]propyl]amino]-1-[(2S)-2-[hydroxy(phenylmethoxy)methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 142056949
(2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 22811848
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate
CID 56670275
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
N-(3-phenoxypropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119274134
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate?
The IUPAC name of benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate (CID 54063601) is benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate is O=C(NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(C(=O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate?
The InChIKey is MBKUZQWUVXJVFP-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H35N5O8/c38-29(22-44-26-11-5-2-6-12-26)36(24-15-17-25(18-16-24)37(42)43)31(40)28(35-30(39)27-13-7-19-33-27)14-8-20-34-32(41)45-21-23-9-3-1-4-10-23/h1-6,9-12,15-18,27-28,33H,7-8,13-14,19-22H2,(H,34,41)(H,35,39)/t27-,28-/m0/s1.
What are the key properties of benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate?
benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate has a molecular weight of 617.66 g/mol, XLogP of 3.48, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate is sourced from PubChem (CID 54063601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).