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

C19H27N3O3S — CID 71537931

IUPAC(3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide
SMILESO=C1NCCC[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIInChI=1S/C19H27N3O3S/c23-17-15(10-7-12-20-17)18(24)22-16(11-5-2-6-13-26)19(25)21-14-8-3-1-4-9-14/h1,3-4,8-9,15-16,26H,2,5-7,10-13H2,(H,20,23)(H,21,25)(H,22,24)/t15-,16-/m0/s1
InChIKeyILCBWDQDWOLKIQ-HOTGVXAUSA-N
MW377.51 g/mol
LogP2.13
Rot. Bonds9

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

(3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide (PubChem CID 71537931) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide
PubChem CID71537931
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name(3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide
SMILESO=C1NCCC[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIInChI=1S/C19H27N3O3S/c23-17-15(10-7-12-20-17)18(24)22-16(11-5-2-6-13-26)19(25)21-14-8-3-1-4-9-14/h1,3-4,8-9,15-16,26H,2,5-7,10-13H2,(H,20,23)(H,21,25)(H,22,24)/t15-,16-/m0/s1
InChIKeyILCBWDQDWOLKIQ-HOTGVXAUSA-N
XLogP2.13
TPSA87.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide (CID 71537931) is (3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide is O=C1NCCC[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1.
What is the InChIKey of (3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide?
The InChIKey is ILCBWDQDWOLKIQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N3O3S/c23-17-15(10-7-12-20-17)18(24)22-16(11-5-2-6-13-26)19(25)21-14-8-3-1-4-9-14/h1,3-4,8-9,15-16,26H,2,5-7,10-13H2,(H,20,23)(H,21,25)(H,22,24)/t15-,16-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide?
(3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide is sourced from PubChem (CID 71537931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).