S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate

C22H31N3O4S — CID 71534516

IUPACS-[(6S)-7-(3-methylanilino)-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)Nc1cccc(C)c1
InChIInChI=1S/C22H31N3O4S/c1-15-8-6-9-17(14-15)23-21(28)19(10-4-3-5-13-30-16(2)26)25-22(29)18-11-7-12-20(27)24-18/h6,8-9,14,18-19H,3-5,7,10-13H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)/t18-,19-/m0/s1
InChIKeyCTDAROLPRDFAMC-OALUTQOASA-N
MW433.57 g/mol
LogP2.93
Rot. Bonds10

About S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate

S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate (PubChem CID 71534516) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate.

Molecular Properties

Compound NameS-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate
PubChem CID71534516
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC NameS-[(6S)-7-(3-methylanilino)-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)Nc1cccc(C)c1
InChIInChI=1S/C22H31N3O4S/c1-15-8-6-9-17(14-15)23-21(28)19(10-4-3-5-13-30-16(2)26)25-22(29)18-11-7-12-20(27)24-18/h6,8-9,14,18-19H,3-5,7,10-13H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)/t18-,19-/m0/s1
InChIKeyCTDAROLPRDFAMC-OALUTQOASA-N
XLogP2.93
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.93
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'}

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Frequently Asked Questions

What is the IUPAC name of S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
The IUPAC name of S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate (CID 71534516) is S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate.
What is the SMILES notation for S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
The canonical SMILES for S-[(6S)-7-(3-methylanilino)-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)Nc1cccc(C)c1.
What is the InChIKey of S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
The InChIKey is CTDAROLPRDFAMC-OALUTQOASA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-15-8-6-9-17(14-15)23-21(28)19(10-4-3-5-13-30-16(2)26)25-22(29)18-11-7-12-20(27)24-18/h6,8-9,14,18-19H,3-5,7,10-13H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)/t18-,19-/m0/s1.
What are the key properties of S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate has a molecular weight of 433.57 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate is sourced from PubChem (CID 71534516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).