benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate

C29H32N2O3S — CID 24793611

IUPACbenzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate
SMILESO=C(N[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C29H32N2O3S/c32-28-17-16-25(30-29(33)34-21-24-12-6-2-7-13-24)18-19-31(28)26(20-23-10-4-1-5-11-23)22-35-27-14-8-3-9-15-27/h1-15,25-26H,16-22H2,(H,30,33)/t25-,26-/m0/s1
InChIKeyCRKBCIORVKUUMV-UIOOFZCWSA-N
MW488.65 g/mol
LogP5.70
Rot. Bonds9

About benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate

benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate (PubChem CID 24793611) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate
PubChem CID24793611
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Namebenzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate
SMILESO=C(N[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C29H32N2O3S/c32-28-17-16-25(30-29(33)34-21-24-12-6-2-7-13-24)18-19-31(28)26(20-23-10-4-1-5-11-23)22-35-27-14-8-3-9-15-27/h1-15,25-26H,16-22H2,(H,30,33)/t25-,26-/m0/s1
InChIKeyCRKBCIORVKUUMV-UIOOFZCWSA-N
XLogP5.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate (CID 24793611) is benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate is O=C(N[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate?
The InChIKey is CRKBCIORVKUUMV-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H32N2O3S/c32-28-17-16-25(30-29(33)34-21-24-12-6-2-7-13-24)18-19-31(28)26(20-23-10-4-1-5-11-23)22-35-27-14-8-3-9-15-27/h1-15,25-26H,16-22H2,(H,30,33)/t25-,26-/m0/s1.
What are the key properties of benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate?
benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate has a molecular weight of 488.65 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-7-oxo-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-4-yl]carbamate is sourced from PubChem (CID 24793611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).