3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

C34H40Cl2N4O2 — CID 46896764

About 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 46896764) has the molecular formula C34H40Cl2N4O2 and a molecular weight of 607.63 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
• PubChem CID: 46896764
• Molecular Formula: C34H40Cl2N4O2
• Molecular Weight: 607.63 g/mol
• Exact Mass: 606.25
• IUPAC Name: 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
• SMILES: O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C34H40Cl2N4O2/c35-30-15-14-27(22-31(30)36)33(41)37-23-28-16-21-40(34(42)32(38-28)17-20-39-18-8-3-9-19-39)24-29(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-15,22,28-29,32,38H,3,8-9,16-21,23-24H2,(H,37,41)/t28-,32-/m0/s1
• InChIKey: LNVJJEVSOJBSKY-IUDBTDONSA-N
• XLogP: 5.99
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (CID 46896764) is 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is O=C(NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?

The InChIKey is LNVJJEVSOJBSKY-IUDBTDONSA-N. The full InChI is InChI=1S/C34H40Cl2N4O2/c35-30-15-14-27(22-31(30)36)33(41)37-23-28-16-21-40(34(42)32(38-28)17-20-39-18-8-3-9-19-39)24-29(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-15,22,28-29,32,38H,3,8-9,16-21,23-24H2,(H,37,41)/t28-,32-/m0/s1.

What are the key properties of 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?

3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 607.63 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 46896764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).