6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C35H44ClN3O2 — CID 127054305

About 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 127054305) has the molecular formula C35H44ClN3O2 and a molecular weight of 574.21 g/mol. Its IUPAC name is 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 127054305
• Molecular Formula: C35H44ClN3O2
• Molecular Weight: 574.21 g/mol
• Exact Mass: 573.31
• IUPAC Name: 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCC2CCCCC2)C1=O)c1ccccc1
• InChI: InChI=1S/C35H44ClN3O2/c1-2-26(27-11-7-4-8-12-27)24-39-20-19-32(38-33(35(39)41)18-13-25-9-5-3-6-10-25)23-37-34(40)30-15-14-29-22-31(36)17-16-28(29)21-30/h4,7-8,11-12,14-17,21-22,25-26,32-33,38H,2-3,5-6,9-10,13,18-20,23-24H2,1H3,(H,37,40)/t26-,32-,33-/m1/s1
• InChIKey: QCWCXLLBEUYJPR-AWHRAJPHSA-N
• XLogP: 7.34
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.21
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The IUPAC name of 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 127054305) is 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The canonical SMILES for 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCC2CCCCC2)C1=O)c1ccccc1.

What is the InChIKey of 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The InChIKey is QCWCXLLBEUYJPR-AWHRAJPHSA-N. The full InChI is InChI=1S/C35H44ClN3O2/c1-2-26(27-11-7-4-8-12-27)24-39-20-19-32(38-33(35(39)41)18-13-25-9-5-3-6-10-25)23-37-34(40)30-15-14-29-22-31(36)17-16-28(29)21-30/h4,7-8,11-12,14-17,21-22,25-26,32-33,38H,2-3,5-6,9-10,13,18-20,23-24H2,1H3,(H,37,40)/t26-,32-,33-/m1/s1.

What are the key properties of 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 574.21 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127054305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).