(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide

C20H29N3O3S — CID 71534812

IUPAC(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
SMILESCc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1
InChIInChI=1S/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/m0/s1
InChIKeyJTIATMCBWUQBGH-IRXDYDNUSA-N
MW391.54 g/mol
LogP2.58
Rot. Bonds9

About (2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide

(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide (PubChem CID 71534812) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
PubChem CID71534812
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
SMILESCc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1
InChIInChI=1S/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/m0/s1
InChIKeyJTIATMCBWUQBGH-IRXDYDNUSA-N
XLogP2.58
TPSA87.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.58
H-Bond Donors ≤ 54
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 (2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide (CID 71534812) is (2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide is Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1.
What is the InChIKey of (2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide?
The InChIKey is JTIATMCBWUQBGH-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide?
(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide is sourced from PubChem (CID 71534812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).