3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide

C37H44ClN3O2 — CID 68634788

IUPAC3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCC2CCCCC2)N1
InChIInChI=1S/C37H44ClN3O2/c38-32-20-16-29(17-21-32)19-23-36(42)39-26-33-24-25-41(37(43)35(40-33)22-18-28-10-4-1-5-11-28)27-34(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h2-3,6-9,12-17,19-21,23,28,33-35,40H,1,4-5,10-11,18,22,24-27H2,(H,39,42)/t33-,35-/m0/s1
InChIKeyQVMNGLCQSTYHBW-LRHLLKFHSA-N
MW598.23 g/mol
LogP7.22
Rot. Bonds11

About 3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide

3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 68634788) has the molecular formula C37H44ClN3O2 and a molecular weight of 598.23 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
PubChem CID68634788
Molecular FormulaC37H44ClN3O2
Molecular Weight598.23 g/mol
Exact Mass597.31
IUPAC Name3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCC2CCCCC2)N1
InChIInChI=1S/C37H44ClN3O2/c38-32-20-16-29(17-21-32)19-23-36(42)39-26-33-24-25-41(37(43)35(40-33)22-18-28-10-4-1-5-11-28)27-34(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h2-3,6-9,12-17,19-21,23,28,33-35,40H,1,4-5,10-11,18,22,24-27H2,(H,39,42)/t33-,35-/m0/s1
InChIKeyQVMNGLCQSTYHBW-LRHLLKFHSA-N
XLogP7.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.23
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 68634788) is 3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCC2CCCCC2)N1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The InChIKey is QVMNGLCQSTYHBW-LRHLLKFHSA-N. The full InChI is InChI=1S/C37H44ClN3O2/c38-32-20-16-29(17-21-32)19-23-36(42)39-26-33-24-25-41(37(43)35(40-33)22-18-28-10-4-1-5-11-28)27-34(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h2-3,6-9,12-17,19-21,23,28,33-35,40H,1,4-5,10-11,18,22,24-27H2,(H,39,42)/t33-,35-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?
3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 598.23 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 68634788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).