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

C33H43ClN4O4S — CID 127054361

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

N-[[(3R,5R)-3-[2-(butylsulfonylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (PubChem CID 127054361) has the molecular formula C33H43ClN4O4S and a molecular weight of 627.25 g/mol. Its IUPAC name is N-[[(3R,5R)-3-[2-(butylsulfonylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R,5R)-3-[2-(butylsulfonylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
• PubChem CID: 127054361
• Molecular Formula: C33H43ClN4O4S
• Molecular Weight: 627.25 g/mol
• Exact Mass: 626.27
• IUPAC Name: N-[[(3R,5R)-3-[2-(butylsulfonylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
• SMILES: CCCCS(=O)(=O)NCC[C@H]1N[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)CCN(C[C@@H](CC)c2ccccc2)C1=O
• InChI: InChI=1S/C33H43ClN4O4S/c1-3-5-19-43(41,42)36-17-15-31-33(40)38(23-24(4-2)25-9-7-6-8-10-25)18-16-30(37-31)22-35-32(39)28-12-11-27-21-29(34)14-13-26(27)20-28/h6-14,20-21,24,30-31,36-37H,3-5,15-19,22-23H2,1-2H3,(H,35,39)/t24-,30-,31-/m1/s1
• InChIKey: BLCUZMOUSGKIFR-RYHYHUEASA-N
• XLogP: 5.09
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.25
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[(3R,5R)-3-[2-(butylsulfonylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (CID 127054361) is N-[[(3R,5R)-3-[2-(butylsulfonylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.

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

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

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

The InChIKey is BLCUZMOUSGKIFR-RYHYHUEASA-N. The full InChI is InChI=1S/C33H43ClN4O4S/c1-3-5-19-43(41,42)36-17-15-31-33(40)38(23-24(4-2)25-9-7-6-8-10-25)18-16-30(37-31)22-35-32(39)28-12-11-27-21-29(34)14-13-26(27)20-28/h6-14,20-21,24,30-31,36-37H,3-5,15-19,22-23H2,1-2H3,(H,35,39)/t24-,30-,31-/m1/s1.

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

N-[[(3R,5R)-3-[2-(butylsulfonylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide has a molecular weight of 627.25 g/mol, XLogP of 5.09, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,5R)-3-[2-(butylsulfonylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is sourced from PubChem (CID 127054361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).