(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C19H27N5O5S — CID 69465411

IUPAC(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H27N5O5S/c1-12(20)19(27)23-10-3-4-16(23)18(26)22-15(9-11-30-2)17(25)21-13-5-7-14(8-6-13)24(28)29/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H,21,25)(H,22,26)/t12-,15-,16-/m0/s1
InChIKeySHOLHCMQNSZKNS-RCBQFDQVSA-N
MW437.52 g/mol
LogP1.11
Rot. Bonds9

About (2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 69465411) has the molecular formula C19H27N5O5S and a molecular weight of 437.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID69465411
Molecular FormulaC19H27N5O5S
Molecular Weight437.52 g/mol
Exact Mass437.17
IUPAC Name(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H27N5O5S/c1-12(20)19(27)23-10-3-4-16(23)18(26)22-15(9-11-30-2)17(25)21-13-5-7-14(8-6-13)24(28)29/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H,21,25)(H,22,26)/t12-,15-,16-/m0/s1
InChIKeySHOLHCMQNSZKNS-RCBQFDQVSA-N
XLogP1.11
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.11
H-Bond Donors ≤ 53
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

(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 70180367
4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 155886339
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18238373
1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 77245497
(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 22816598
2-[[5-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238263
(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 15060326
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238442
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658
4-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71771434
4-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 97043086

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 69465411) is (2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is SHOLHCMQNSZKNS-RCBQFDQVSA-N. The full InChI is InChI=1S/C19H27N5O5S/c1-12(20)19(27)23-10-3-4-16(23)18(26)22-15(9-11-30-2)17(25)21-13-5-7-14(8-6-13)24(28)29/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H,21,25)(H,22,26)/t12-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 1.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69465411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).