(2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C22H27N3O3S — CID 55939965

IUPAC(2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-22(2,3)24-19(26)15-9-11-16(12-10-15)23-20(27)17-7-5-13-25(17)21(28)18-8-6-14-29-18/h6,8-12,14,17H,4-5,7,13H2,1-3H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyMXPBEAKNIZRVFR-KRWDZBQOSA-N
MW413.54 g/mol
LogP3.91
Rot. Bonds6

About (2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 55939965) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID55939965
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-22(2,3)24-19(26)15-9-11-16(12-10-15)23-20(27)17-7-5-13-25(17)21(28)18-8-6-14-29-18/h6,8-12,14,17H,4-5,7,13H2,1-3H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyMXPBEAKNIZRVFR-KRWDZBQOSA-N
XLogP3.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[4-(propanoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78887255
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 18225954
N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 51189018
(2R)-N-[4-(phenylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 32953422
(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 49169879
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
N-[4-(methylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86922399
2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid
CID 120540851
diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009712
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859
N-[3-(methylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 112767377
(2S)-N-(6-oxo-1-propyl-3-pyridinyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51960189

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 55939965) is (2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CCC(C)(C)NC(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1.
What is the InChIKey of (2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is MXPBEAKNIZRVFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-22(2,3)24-19(26)15-9-11-16(12-10-15)23-20(27)17-7-5-13-25(17)21(28)18-8-6-14-29-18/h6,8-12,14,17H,4-5,7,13H2,1-3H3,(H,23,27)(H,24,26)/t17-/m0/s1.
What are the key properties of (2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55939965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).