(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide

C17H24N4O4S — CID 72723500

IUPAC(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N4O4S/c1-26-10-8-14(18)17(23)20-9-2-3-15(20)16(22)19-11-12-4-6-13(7-5-12)21(24)25/h4-7,14-15H,2-3,8-11,18H2,1H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyDDAQEOKFEGQQSK-GJZGRUSLSA-N
MW380.47 g/mol
LogP1.28
Rot. Bonds8

About (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 72723500) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID72723500
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N4O4S/c1-26-10-8-14(18)17(23)20-9-2-3-15(20)16(22)19-11-12-4-6-13(7-5-12)21(24)25/h4-7,14-15H,2-3,8-11,18H2,1H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyDDAQEOKFEGQQSK-GJZGRUSLSA-N
XLogP1.28
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(4-nitrobenzyl)propionamide
CID 11574031
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CID 10735676
(R)-4-[(R)-2-Cyclohexylmethylsulfanyl-1-(4-nitro-benzylcarbamoyl)-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 44384250
(4R)-2-(4-aminophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44433152
((2S,4S)-4-(4-(4-nitrophenyl)piperidin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439343
N-(1-isopropyl-2-methylpropyl)-2-[(4-nitrobenzyl)thio]acetamide
CID 2282192
2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 2514092
2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,6-dioxopiperazin-1-yl)-N-tert-butylnonanamide
CID 10577526
2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,6-dioxopiperazin-1-yl)-N-tert-butyl-2-phenylacetamide
CID 10648570
2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,6-dioxopiperazin-1-yl)-N-tert-butyl-4-methylpentanamide
CID 10718960
N-tert-butyl-2-[(2S,5R)-2-[(4-nitrophenyl)methyl]-3,6-dioxo-5-(sulfanylmethyl)piperazin-1-yl]-3-phenylpropanamide
CID 10743933
2-((2S,5R)-2-(4-nitrobenzyl)-5-(mercaptomethyl)-3,6-dioxopiperazin-1-yl)-N-tert-butyl-2-cyclopropylacetamide
CID 11797718

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide (CID 72723500) is (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide is CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DDAQEOKFEGQQSK-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-26-10-8-14(18)17(23)20-9-2-3-15(20)16(22)19-11-12-4-6-13(7-5-12)21(24)25/h4-7,14-15H,2-3,8-11,18H2,1H3,(H,19,22)/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72723500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).