(2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide

C25H31N5O6 — CID 22811848

IUPAC(2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N(C(=O)COc1ccccc1)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C25H31N5O6/c26-15-5-4-10-22(24(32)28-18-11-13-19(14-12-18)30(34)35)29(25(33)21-9-6-16-27-21)23(31)17-36-20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22,27H,4-6,9-10,15-17,26H2,(H,28,32)/t21-,22-/m0/s1
InChIKeyQFUFBBKCUVDHFO-VXKWHMMOSA-N
MW497.55 g/mol
LogP2.22
Rot. Bonds12

About (2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide (PubChem CID 22811848) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
PubChem CID22811848
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Name(2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N(C(=O)COc1ccccc1)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C25H31N5O6/c26-15-5-4-10-22(24(32)28-18-11-13-19(14-12-18)30(34)35)29(25(33)21-9-6-16-27-21)23(31)17-36-20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22,27H,4-6,9-10,15-17,26H2,(H,28,32)/t21-,22-/m0/s1
InChIKeyQFUFBBKCUVDHFO-VXKWHMMOSA-N
XLogP2.22
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 22812223
2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid
CID 70492813
benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate
CID 54063601
(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 161304880
2-[4-[[(2R)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
CID 104901157
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 67651678
5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate
CID 99658351
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140711

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide (CID 22811848) is (2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide is NCCCC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N(C(=O)COc1ccccc1)C(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide?
The InChIKey is QFUFBBKCUVDHFO-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H31N5O6/c26-15-5-4-10-22(24(32)28-18-11-13-19(14-12-18)30(34)35)29(25(33)21-9-6-16-27-21)23(31)17-36-20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22,27H,4-6,9-10,15-17,26H2,(H,28,32)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 2.22, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 22811848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).