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

C33H35ClN4O2 — CID 127054191

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

N-[[(3R,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (PubChem CID 127054191) has the molecular formula C33H35ClN4O2 and a molecular weight of 555.12 g/mol. Its IUPAC name is N-[[(3R,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
• PubChem CID: 127054191
• Molecular Formula: C33H35ClN4O2
• Molecular Weight: 555.12 g/mol
• Exact Mass: 554.24
• IUPAC Name: N-[[(3R,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
• SMILES: NCC[C@H]1N[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C33H35ClN4O2/c34-28-14-13-25-19-27(12-11-26(25)20-28)32(39)36-21-29-16-18-38(33(40)31(37-29)15-17-35)22-30(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,19-20,29-31,37H,15-18,21-22,35H2,(H,36,39)/t29-,31-/m1/s1
• InChIKey: SCRNPYIGTBTDKZ-BVRKHOPBSA-N
• XLogP: 4.96
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.12
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[(3R,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (CID 127054191) is N-[[(3R,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.

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

The canonical SMILES for N-[[(3R,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is NCC[C@H]1N[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.

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

The InChIKey is SCRNPYIGTBTDKZ-BVRKHOPBSA-N. The full InChI is InChI=1S/C33H35ClN4O2/c34-28-14-13-25-19-27(12-11-26(25)20-28)32(39)36-21-29-16-18-38(33(40)31(37-29)15-17-35)22-30(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,19-20,29-31,37H,15-18,21-22,35H2,(H,36,39)/t29-,31-/m1/s1.

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

N-[[(3R,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide has a molecular weight of 555.12 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is sourced from PubChem (CID 127054191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).