(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide

C20H29N3O3S — CID 118721862

IUPAC(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2C)c1
InChIInChI=1S/C20H29N3O3S/c1-14-7-6-8-15(13-14)21-19(25)16(9-4-3-5-12-27)22-20(26)17-10-11-18(24)23(17)2/h6-8,13,16-17,27H,3-5,9-12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/m0/s1
InChIKeyDTTIQSUWHKFPML-DLBZAZTESA-N
MW391.54 g/mol
LogP2.53
Rot. Bonds9

About (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 118721862) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID118721862
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2C)c1
InChIInChI=1S/C20H29N3O3S/c1-14-7-6-8-15(13-14)21-19(25)16(9-4-3-5-12-27)22-20(26)17-10-11-18(24)23(17)2/h6-8,13,16-17,27H,3-5,9-12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/m0/s1
InChIKeyDTTIQSUWHKFPML-DLBZAZTESA-N
XLogP2.53
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-1-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)-3-m-tolylthiourea
CID 25138134
(S)-N8-Hydroxy-2-((R)-5-oxopyrrolidine-2-carboxamido)-N1-(3-(trifluoromethyl)phenyl)octanediamide
CID 72710871
(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
CID 71534812
(3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide
CID 71537931
(3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide
CID 118721625
5-[(3-Methylphenyl)amino]-1,3-thiazolidine-2,4-dione
CID 2770839
N-(3-ethylphenyl)-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide
CID 4916632
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 23646334
(2S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 101884982
(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 118721860
2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(3-methylphenyl)acetamide
CID 3155225
N-(1-butyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
CID 2954226

Frequently Asked Questions

What is the IUPAC name of (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 118721862) is (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide is Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2C)c1.
What is the InChIKey of (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is DTTIQSUWHKFPML-DLBZAZTESA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-14-7-6-8-15(13-14)21-19(25)16(9-4-3-5-12-27)22-20(26)17-10-11-18(24)23(17)2/h6-8,13,16-17,27H,3-5,9-12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/m0/s1.
What are the key properties of (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 118721862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).