N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide

C34H37BrN4O2 — CID 127054102

About N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide

N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide (PubChem CID 127054102) has the molecular formula C34H37BrN4O2 and a molecular weight of 613.60 g/mol. Its IUPAC name is N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide
• PubChem CID: 127054102
• Molecular Formula: C34H37BrN4O2
• Molecular Weight: 613.60 g/mol
• Exact Mass: 612.21
• IUPAC Name: N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide
• SMILES: NCCC[C@H]1N[C@@H](CNC(=O)c2cccc3cc(Br)ccc23)CCN(CC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C34H37BrN4O2/c35-27-16-17-29-26(21-27)13-7-14-30(29)33(40)37-22-28-18-20-39(34(41)32(38-28)15-8-19-36)23-31(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-7,9-14,16-17,21,28,31-32,38H,8,15,18-20,22-23,36H2,(H,37,40)/t28-,32-/m1/s1
• InChIKey: ANPZTZQZCAPTOG-AKGWNBJDSA-N
• XLogP: 5.46
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide?

The IUPAC name of N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide (CID 127054102) is N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide.

What is the SMILES notation for N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide?

The canonical SMILES for N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide is NCCC[C@H]1N[C@@H](CNC(=O)c2cccc3cc(Br)ccc23)CCN(CC(c2ccccc2)c2ccccc2)C1=O.

What is the InChIKey of N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide?

The InChIKey is ANPZTZQZCAPTOG-AKGWNBJDSA-N. The full InChI is InChI=1S/C34H37BrN4O2/c35-27-16-17-29-26(21-27)13-7-14-30(29)33(40)37-22-28-18-20-39(34(41)32(38-28)15-8-19-36)23-31(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-7,9-14,16-17,21,28,31-32,38H,8,15,18-20,22-23,36H2,(H,37,40)/t28-,32-/m1/s1.

What are the key properties of N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide?

N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide has a molecular weight of 613.60 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,5R)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-bromonaphthalene-1-carboxamide is sourced from PubChem (CID 127054102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).