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

C30H40Cl2N4O2 — CID 67371747

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

3,4-dichloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 67371747) has the molecular formula C30H40Cl2N4O2 and a molecular weight of 559.58 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
• PubChem CID: 67371747
• Molecular Formula: C30H40Cl2N4O2
• Molecular Weight: 559.58 g/mol
• Exact Mass: 558.25
• IUPAC Name: 3,4-dichloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
• SMILES: CCC(CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1
• InChI: InChI=1S/C30H40Cl2N4O2/c1-2-22(23-9-5-3-6-10-23)21-36-18-13-25(20-33-29(37)24-11-12-26(31)27(32)19-24)34-28(30(36)38)14-17-35-15-7-4-8-16-35/h3,5-6,9-12,19,22,25,28,34H,2,4,7-8,13-18,20-21H2,1H3,(H,33,37)/t22?,25-,28-/m0/s1
• InChIKey: VIKUYJSJMTVEHZ-HJQNKWTJSA-N
• XLogP: 5.35
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	5.35
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)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (CID 67371747) is 3,4-dichloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is CCC(CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1.

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

The InChIKey is VIKUYJSJMTVEHZ-HJQNKWTJSA-N. The full InChI is InChI=1S/C30H40Cl2N4O2/c1-2-22(23-9-5-3-6-10-23)21-36-18-13-25(20-33-29(37)24-11-12-26(31)27(32)19-24)34-28(30(36)38)14-17-35-15-7-4-8-16-35/h3,5-6,9-12,19,22,25,28,34H,2,4,7-8,13-18,20-21H2,1H3,(H,33,37)/t22?,25-,28-/m0/s1.

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

3,4-dichloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 559.58 g/mol, XLogP of 5.35, 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)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 67371747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).