(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide

C20H22N4O6S — CID 57233599

IUPAC(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O6S/c1-14(21)19(25)22-13-5-8-18(22)20(26)23(15-6-3-2-4-7-15)31(29,30)17-11-9-16(10-12-17)24(27)28/h2-4,6-7,9-12,14,18H,5,8,13,21H2,1H3/t14-,18-/m0/s1
InChIKeyYMXFENLRRXLQGJ-KSSFIOAISA-N
MW446.49 g/mol
LogP1.65
Rot. Bonds6

About (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide (PubChem CID 57233599) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
PubChem CID57233599
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O6S/c1-14(21)19(25)22-13-5-8-18(22)20(26)23(15-6-3-2-4-7-15)31(29,30)17-11-9-16(10-12-17)24(27)28/h2-4,6-7,9-12,14,18H,5,8,13,21H2,1H3/t14-,18-/m0/s1
InChIKeyYMXFENLRRXLQGJ-KSSFIOAISA-N
XLogP1.65
TPSA143.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid
CID 142076307
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
(2S)-1-[(2S)-2-aminopropanoyl]-N-ethyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 57052282
1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 77245497
(2S)-1-[(2S)-2-aminopropanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 22809937
1-[(2R)-2-aminopropanoyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydrochloride
CID 119275596
benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate
CID 91552658
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 69465411
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 12718469

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide (CID 57233599) is (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide is C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide?
The InChIKey is YMXFENLRRXLQGJ-KSSFIOAISA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-14(21)19(25)22-13-5-8-18(22)20(26)23(15-6-3-2-4-7-15)31(29,30)17-11-9-16(10-12-17)24(27)28/h2-4,6-7,9-12,14,18H,5,8,13,21H2,1H3/t14-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57233599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).