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

C19H27N3O3S — CID 118721625

IUPAC(3R)-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+/m1/s1
InChIKeyILCBWDQDWOLKIQ-CVEARBPZSA-N
MW377.51 g/mol
LogP2.13
Rot. Bonds9

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

(3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide (PubChem CID 118721625) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide
PubChem CID118721625
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name(3R)-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+/m1/s1
InChIKeyILCBWDQDWOLKIQ-CVEARBPZSA-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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Launch Full Analysis

Related Compounds

(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
(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
Me-D-Pyr-Nle(MeSH)-NHPh(3-Me)
CID 118721862
1-[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 16327022
thioacetic acid S-{(S)-6-[((S)-6-oxo-piperidine-2-carbonyl)-amino]-6-phenylcarbamoyl-hexyl}ester
CID 71506894
(3R,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 71534512
Thioacetic acid S-{(S)-6-[((R)-6-oxo-piperidine-2-carbonyl)-amino]-6-phenylcarbamoyl-hexyl}ester
CID 71534515
S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate
CID 71534516
(2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
CID 71534810
(3R,4S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 71537640

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide (CID 118721625) is (3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide?
The canonical SMILES for (3R)-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 (3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide?
The InChIKey is ILCBWDQDWOLKIQ-CVEARBPZSA-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+/m1/s1.
What are the key properties of (3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide?
(3R)-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 (3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide is sourced from PubChem (CID 118721625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).