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

C30H34N2O3S — CID 24816484

IUPACbenzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate
SMILESCc1ccc(S[C@@H](CCN2CC[C@H](NC(=O)OCc3ccccc3)CCC2=O)c2ccccc2)cc1
InChIInChI=1S/C30H34N2O3S/c1-23-12-15-27(16-13-23)36-28(25-10-6-3-7-11-25)19-21-32-20-18-26(14-17-29(32)33)31-30(34)35-22-24-8-4-2-5-9-24/h2-13,15-16,26,28H,14,17-22H2,1H3,(H,31,34)/t26-,28+/m1/s1
InChIKeySHMIABHETLDCAI-IAPPQJPRSA-N
MW502.68 g/mol
LogP6.53
Rot. Bonds9

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

benzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate (PubChem CID 24816484) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is benzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate
PubChem CID24816484
Molecular FormulaC30H34N2O3S
Molecular Weight502.68 g/mol
Exact Mass502.23
IUPAC Namebenzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate
SMILESCc1ccc(S[C@@H](CCN2CC[C@H](NC(=O)OCc3ccccc3)CCC2=O)c2ccccc2)cc1
InChIInChI=1S/C30H34N2O3S/c1-23-12-15-27(16-13-23)36-28(25-10-6-3-7-11-25)19-21-32-20-18-26(14-17-29(32)33)31-30(34)35-22-24-8-4-2-5-9-24/h2-13,15-16,26,28H,14,17-22H2,1H3,(H,31,34)/t26-,28+/m1/s1
InChIKeySHMIABHETLDCAI-IAPPQJPRSA-N
XLogP6.53
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 ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate (CID 24816484) is benzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate is Cc1ccc(S[C@@H](CCN2CC[C@H](NC(=O)OCc3ccccc3)CCC2=O)c2ccccc2)cc1.
What is the InChIKey of benzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate?
The InChIKey is SHMIABHETLDCAI-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-23-12-15-27(16-13-23)36-28(25-10-6-3-7-11-25)19-21-32-20-18-26(14-17-29(32)33)31-30(34)35-22-24-8-4-2-5-9-24/h2-13,15-16,26,28H,14,17-22H2,1H3,(H,31,34)/t26-,28+/m1/s1.
What are the key properties of benzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate?
benzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate has a molecular weight of 502.68 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]-7-oxoazepan-4-yl]carbamate is sourced from PubChem (CID 24816484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).