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

C31H39ClN4O2 — CID 68719881

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

N-[[(3R,5R)-3-(2-amino-2-methylpropyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (PubChem CID 68719881) has the molecular formula C31H39ClN4O2 and a molecular weight of 535.13 g/mol. Its IUPAC name is N-[[(3R,5R)-3-(2-amino-2-methylpropyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R,5R)-3-(2-amino-2-methylpropyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
• PubChem CID: 68719881
• Molecular Formula: C31H39ClN4O2
• Molecular Weight: 535.13 g/mol
• Exact Mass: 534.28
• IUPAC Name: N-[[(3R,5R)-3-(2-amino-2-methylpropyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
• SMILES: CCC(CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CC(C)(C)N)C1=O)c1ccccc1
• InChI: InChI=1S/C31H39ClN4O2/c1-4-21(22-8-6-5-7-9-22)20-36-15-14-27(35-28(30(36)38)18-31(2,3)33)19-34-29(37)25-11-10-24-17-26(32)13-12-23(24)16-25/h5-13,16-17,21,27-28,35H,4,14-15,18-20,33H2,1-3H3,(H,34,37)/t21?,27-,28-/m1/s1
• InChIKey: JCQMVGHNRJRBCG-PQUUEDNTSA-N
• XLogP: 5.10
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.13
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[(3R,5R)-3-(2-amino-2-methylpropyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (CID 68719881) is N-[[(3R,5R)-3-(2-amino-2-methylpropyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.

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

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

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

The InChIKey is JCQMVGHNRJRBCG-PQUUEDNTSA-N. The full InChI is InChI=1S/C31H39ClN4O2/c1-4-21(22-8-6-5-7-9-22)20-36-15-14-27(35-28(30(36)38)18-31(2,3)33)19-34-29(37)25-11-10-24-17-26(32)13-12-23(24)16-25/h5-13,16-17,21,27-28,35H,4,14-15,18-20,33H2,1-3H3,(H,34,37)/t21?,27-,28-/m1/s1.

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

N-[[(3R,5R)-3-(2-amino-2-methylpropyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide has a molecular weight of 535.13 g/mol, XLogP of 5.10, 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-amino-2-methylpropyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is sourced from PubChem (CID 68719881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).