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

C24H35N3O4S — CID 71534513

IUPACS-[(6S)-7-[2-(3-methylphenyl)ethylamino]-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)NCCc1cccc(C)c1
InChIInChI=1S/C24H35N3O4S/c1-17-8-6-9-19(16-17)13-14-25-23(30)20(10-4-3-5-15-32-18(2)28)27-24(31)21-11-7-12-22(29)26-21/h6,8-9,16,20-21H,3-5,7,10-15H2,1-2H3,(H,25,30)(H,26,29)(H,27,31)/t20-,21-/m0/s1
InChIKeyYKXAOCOZZQJNQB-SFTDATJTSA-N
MW461.63 g/mol
LogP2.65
Rot. Bonds12

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

S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate (PubChem CID 71534513) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate.

Molecular Properties

Compound NameS-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate
PubChem CID71534513
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC NameS-[(6S)-7-[2-(3-methylphenyl)ethylamino]-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)NCCc1cccc(C)c1
InChIInChI=1S/C24H35N3O4S/c1-17-8-6-9-19(16-17)13-14-25-23(30)20(10-4-3-5-15-32-18(2)28)27-24(31)21-11-7-12-22(29)26-21/h6,8-9,16,20-21H,3-5,7,10-15H2,1-2H3,(H,25,30)(H,26,29)(H,27,31)/t20-,21-/m0/s1
InChIKeyYKXAOCOZZQJNQB-SFTDATJTSA-N
XLogP2.65
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 52.65
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-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
The IUPAC name of S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate (CID 71534513) is S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate.
What is the SMILES notation for S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
The canonical SMILES for S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-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)NCCc1cccc(C)c1.
What is the InChIKey of S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
The InChIKey is YKXAOCOZZQJNQB-SFTDATJTSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-17-8-6-9-19(16-17)13-14-25-23(30)20(10-4-3-5-15-32-18(2)28)27-24(31)21-11-7-12-22(29)26-21/h6,8-9,16,20-21H,3-5,7,10-15H2,1-2H3,(H,25,30)(H,26,29)(H,27,31)/t20-,21-/m0/s1.
What are the key properties of S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate?
S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate has a molecular weight of 461.63 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate is sourced from PubChem (CID 71534513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).