(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid

C25H31N5O8S — CID 175130723

IUPAC(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O5.C7H8O3S/c19-11-16(24)21-9-2-4-15(21)18(26)22-10-1-3-14(22)17(25)20-12-5-7-13(8-6-12)23(27)28;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14-15H,1-4,9-11,19H2,(H,20,25);2-5H,1H3,(H,8,9,10)/t14-,15-;/m0./s1
InChIKeyHOERPJVOAQFOFX-YYLIZZNMSA-N
MW561.62 g/mol
LogP1.72
Rot. Bonds6

About (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid

(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid (PubChem CID 175130723) has the molecular formula C25H31N5O8S and a molecular weight of 561.62 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid
PubChem CID175130723
Molecular FormulaC25H31N5O8S
Molecular Weight561.62 g/mol
Exact Mass561.19
IUPAC Name(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O5.C7H8O3S/c19-11-16(24)21-9-2-4-15(21)18(26)22-10-1-3-14(22)17(25)20-12-5-7-13(8-6-12)23(27)28;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14-15H,1-4,9-11,19H2,(H,20,25);2-5H,1H3,(H,8,9,10)/t14-,15-;/m0./s1
InChIKeyHOERPJVOAQFOFX-YYLIZZNMSA-N
XLogP1.72
TPSA193.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 15735525
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86839958
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658
4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90349211
(2S)-1-acetyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 784723
(2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
CID 98465647
N-(3,4-dimethylphenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 3619605
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2R)-N-(4-fluorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 92508644
(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 15060326
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 16924892

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid?
The IUPAC name of (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid (CID 175130723) is (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid?
The canonical SMILES for (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid?
The InChIKey is HOERPJVOAQFOFX-YYLIZZNMSA-N. The full InChI is InChI=1S/C18H23N5O5.C7H8O3S/c19-11-16(24)21-9-2-4-15(21)18(26)22-10-1-3-14(22)17(25)20-12-5-7-13(8-6-12)23(27)28;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14-15H,1-4,9-11,19H2,(H,20,25);2-5H,1H3,(H,8,9,10)/t14-,15-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid?
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid has a molecular weight of 561.62 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175130723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).