S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate

C23H39N3O4S — CID 118721868

IUPACS-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H39N3O4S/c1-16(2)23(30)31-15-8-4-7-12-19(21(28)24-17-10-5-3-6-11-17)26-22(29)18-13-9-14-20(27)25-18/h16-19H,3-15H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/t18-,19-/m0/s1
InChIKeyHNHOXNQWGPWVAC-OALUTQOASA-N
MW453.65 g/mol
LogP3.07
Rot. Bonds11

About S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate

S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate (PubChem CID 118721868) has the molecular formula C23H39N3O4S and a molecular weight of 453.65 g/mol. Its IUPAC name is S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate
PubChem CID118721868
Molecular FormulaC23H39N3O4S
Molecular Weight453.65 g/mol
Exact Mass453.27
IUPAC NameS-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H39N3O4S/c1-16(2)23(30)31-15-8-4-7-12-19(21(28)24-17-10-5-3-6-11-17)26-22(29)18-13-9-14-20(27)25-18/h16-19H,3-15H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/t18-,19-/m0/s1
InChIKeyHNHOXNQWGPWVAC-OALUTQOASA-N
XLogP3.07
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 53.07
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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Related Compounds

S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate
CID 23636245
S-[(1S)-1-[[(2S)-6-oxopiperidine-2-carbonyl]amino]hexyl] N-cyclopentylcarbamothioate
CID 71538747
S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate
CID 23634765
S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate
CID 71534513
(2S)-N'-hydroxy-2-[[(2S)-6-oxopiperidine-2-carbonyl]amino]-N-phenyloctanediamide
CID 72946640
(2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide
CID 160640880
N-(1,6-diamino-1-oxohexan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 71339039
N-(6-aminohexan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 59525111
(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7633446
(2S)-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 11105798
[(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid
CID 22806341
(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide
CID 9218034

Frequently Asked Questions

What is the IUPAC name of S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate?
The IUPAC name of S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate (CID 118721868) is S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate.
What is the SMILES notation for S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate?
The canonical SMILES for S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate is CC(C)C(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NC1CCCCC1.
What is the InChIKey of S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate?
The InChIKey is HNHOXNQWGPWVAC-OALUTQOASA-N. The full InChI is InChI=1S/C23H39N3O4S/c1-16(2)23(30)31-15-8-4-7-12-19(21(28)24-17-10-5-3-6-11-17)26-22(29)18-13-9-14-20(27)25-18/h16-19H,3-15H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/t18-,19-/m0/s1.
What are the key properties of S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate?
S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate has a molecular weight of 453.65 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate is sourced from PubChem (CID 118721868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).