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

C21H32N6O5 — CID 22812223

IUPAC(2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N(C(=O)CCCN)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C21H32N6O5/c22-12-2-1-6-18(20(29)25-15-8-10-16(11-9-15)27(31)32)26(19(28)7-3-13-23)21(30)17-5-4-14-24-17/h8-11,17-18,24H,1-7,12-14,22-23H2,(H,25,29)/t17-,18-/m0/s1
InChIKeyKNKRIWLKFIFSPJ-ROUUACIJSA-N
MW448.52 g/mol
LogP0.88
Rot. Bonds12

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

(2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 22812223) has the molecular formula C21H32N6O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
PubChem CID22812223
Molecular FormulaC21H32N6O5
Molecular Weight448.52 g/mol
Exact Mass448.24
IUPAC Name(2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N(C(=O)CCCN)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C21H32N6O5/c22-12-2-1-6-18(20(29)25-15-8-10-16(11-9-15)27(31)32)26(19(28)7-3-13-23)21(30)17-5-4-14-24-17/h8-11,17-18,24H,1-7,12-14,22-23H2,(H,25,29)/t17-,18-/m0/s1
InChIKeyKNKRIWLKFIFSPJ-ROUUACIJSA-N
XLogP0.88
TPSA173.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 50.88
H-Bond Donors ≤ 54
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-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-N-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 22811848
(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid
CID 70492813
(2R)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 158153530
(2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 158924550
(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride
CID 14082457
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 161304880
(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 61180184
acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 67651678
4-methyl-N-(4-nitrophenyl)piperidine-2-carboxamide
CID 114422736
(2R)-N-[4-(aminomethyl)phenyl]pyrrolidine-2-carboxamide
CID 143190903

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 22812223) is (2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is NCCCC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N(C(=O)CCCN)C(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KNKRIWLKFIFSPJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H32N6O5/c22-12-2-1-6-18(20(29)25-15-8-10-16(11-9-15)27(31)32)26(19(28)7-3-13-23)21(30)17-5-4-14-24-17/h8-11,17-18,24H,1-7,12-14,22-23H2,(H,25,29)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 0.88, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-aminobutanoyl)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 22812223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).