S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate

C21H29N3O4S — CID 71506894

IUPACS-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H29N3O4S/c1-15(25)29-14-7-3-6-11-18(20(27)22-16-9-4-2-5-10-16)24-21(28)17-12-8-13-19(26)23-17/h2,4-5,9-10,17-18H,3,6-8,11-14H2,1H3,(H,22,27)(H,23,26)(H,24,28)/t17-,18-/m0/s1
InChIKeyFNRKKVARQRBUKS-ROUUACIJSA-N
MW419.55 g/mol
LogP2.62
Rot. Bonds10

About S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate

S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate (PubChem CID 71506894) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate.

Molecular Properties

Compound NameS-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate
PubChem CID71506894
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameS-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H29N3O4S/c1-15(25)29-14-7-3-6-11-18(20(27)22-16-9-4-2-5-10-16)24-21(28)17-12-8-13-19(26)23-17/h2,4-5,9-10,17-18H,3,6-8,11-14H2,1H3,(H,22,27)(H,23,26)(H,24,28)/t17-,18-/m0/s1
InChIKeyFNRKKVARQRBUKS-ROUUACIJSA-N
XLogP2.62
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate with MolForge

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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
(3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide
CID 118721625
(2S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 101884982
N-(sec-butyl)-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3424085
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
(2S)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-6-oxopiperidine-2-carboxamide
CID 71537933
S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate
CID 71538208
S-((S)-7-Oxo-6-((R)-5-oxopyrrolidine-2-carboxamido)-7-(phenylamino)heptyl) ethanethioate
CID 71538210
S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate
CID 71538211

Frequently Asked Questions

What is the IUPAC name of S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
The IUPAC name of S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate (CID 71506894) is S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate.
What is the SMILES notation for S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
The canonical SMILES for S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate is CC(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1.
What is the InChIKey of S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
The InChIKey is FNRKKVARQRBUKS-ROUUACIJSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-15(25)29-14-7-3-6-11-18(20(27)22-16-9-4-2-5-10-16)24-21(28)17-12-8-13-19(26)23-17/h2,4-5,9-10,17-18H,3,6-8,11-14H2,1H3,(H,22,27)(H,23,26)(H,24,28)/t17-,18-/m0/s1.
What are the key properties of S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate has a molecular weight of 419.55 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-anilino-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate is sourced from PubChem (CID 71506894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).