benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate

C30H34N2O3S — CID 24816508

IUPACbenzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate
SMILESCc1ccc(SCC(Cc2ccccc2)N2CC[C@@H](NC(=O)OCc3ccccc3)CCC2=O)cc1
InChIInChI=1S/C30H34N2O3S/c1-23-12-15-28(16-13-23)36-22-27(20-24-8-4-2-5-9-24)32-19-18-26(14-17-29(32)33)31-30(34)35-21-25-10-6-3-7-11-25/h2-13,15-16,26-27H,14,17-22H2,1H3,(H,31,34)/t26-,27?/m0/s1
InChIKeyMOVKVQXMDGZSIE-QBHOUYDASA-N
MW502.68 g/mol
LogP6.01
Rot. Bonds9

About benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate

benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate (PubChem CID 24816508) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate
PubChem CID24816508
Molecular FormulaC30H34N2O3S
Molecular Weight502.68 g/mol
Exact Mass502.23
IUPAC Namebenzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate
SMILESCc1ccc(SCC(Cc2ccccc2)N2CC[C@@H](NC(=O)OCc3ccccc3)CCC2=O)cc1
InChIInChI=1S/C30H34N2O3S/c1-23-12-15-28(16-13-23)36-22-27(20-24-8-4-2-5-9-24)32-19-18-26(14-17-29(32)33)31-30(34)35-21-25-10-6-3-7-11-25/h2-13,15-16,26-27H,14,17-22H2,1H3,(H,31,34)/t26-,27?/m0/s1
InChIKeyMOVKVQXMDGZSIE-QBHOUYDASA-N
XLogP6.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate (CID 24816508) is benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate is Cc1ccc(SCC(Cc2ccccc2)N2CC[C@@H](NC(=O)OCc3ccccc3)CCC2=O)cc1.
What is the InChIKey of benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate?
The InChIKey is MOVKVQXMDGZSIE-QBHOUYDASA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-23-12-15-28(16-13-23)36-22-27(20-24-8-4-2-5-9-24)32-19-18-26(14-17-29(32)33)31-30(34)35-21-25-10-6-3-7-11-25/h2-13,15-16,26-27H,14,17-22H2,1H3,(H,31,34)/t26-,27?/m0/s1.
What are the key properties of benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate?
benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate has a molecular weight of 502.68 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-7-oxoazepan-4-yl]carbamate is sourced from PubChem (CID 24816508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).