S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate

C23H34N2O3S — CID 23636245

IUPACS-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCC[C@H](NC(=O)c1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C23H34N2O3S/c1-17(2)23(28)29-16-10-4-7-15-20(22(27)24-19-13-8-9-14-19)25-21(26)18-11-5-3-6-12-18/h3,5-6,11-12,17,19-20H,4,7-10,13-16H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyQLIFSEMXYQRTKY-FQEVSTJZSA-N
MW418.60 g/mol
LogP4.32
Rot. Bonds11

About S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate

S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate (PubChem CID 23636245) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate
PubChem CID23636245
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC NameS-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCC[C@H](NC(=O)c1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C23H34N2O3S/c1-17(2)23(28)29-16-10-4-7-15-20(22(27)24-19-13-8-9-14-19)25-21(26)18-11-5-3-6-12-18/h3,5-6,11-12,17,19-20H,4,7-10,13-16H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyQLIFSEMXYQRTKY-FQEVSTJZSA-N
XLogP4.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9209241
S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate
CID 118721868
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
N-[1-(cyclooctylamino)-1-oxopropan-2-yl]benzamide
CID 18158922
S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate
CID 23634765
(2S)-N-cyclopentyl-8-oxo-2-[(2-phenylacetyl)amino]decanamide
CID 69321917
cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid
CID 120677298
N-[(2S,3S)-1-(cycloheptylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613190
3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 6723604
N-[(2S)-4-(cyclohexylamino)-4-oxobutan-2-yl]benzamide
CID 39963895
benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488

Frequently Asked Questions

What is the IUPAC name of S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate?
The IUPAC name of S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate (CID 23636245) is S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate.
What is the SMILES notation for S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate?
The canonical SMILES for S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate is CC(C)C(=O)SCCCCC[C@H](NC(=O)c1ccccc1)C(=O)NC1CCCC1.
What is the InChIKey of S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate?
The InChIKey is QLIFSEMXYQRTKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-17(2)23(28)29-16-10-4-7-15-20(22(27)24-19-13-8-9-14-19)25-21(26)18-11-5-3-6-12-18/h3,5-6,11-12,17,19-20H,4,7-10,13-16H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate?
S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate has a molecular weight of 418.60 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate is sourced from PubChem (CID 23636245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).