6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C35H43N5O5S — CID 74960705

About 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 74960705) has the molecular formula C35H43N5O5S and a molecular weight of 645.83 g/mol. Its IUPAC name is 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 74960705
• Molecular Formula: C35H43N5O5S
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.30
• IUPAC Name: 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CCC(N)C(=O)NC1C(=O)N2C(CCC1CNS(=O)(=O)c1ccc(C)cc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H43N5O5S/c1-3-29(36)33(41)39-32-26(22-37-46(44,45)28-19-14-23(2)15-20-28)16-17-27-18-21-30(40(27)35(32)43)34(42)38-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,19-20,26-27,29-32,37H,3,16-18,21-22,36H2,1-2H3,(H,38,42)(H,39,41)
• InChIKey: VMODNEWYLILSMS-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 74960705) is 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CCC(N)C(=O)NC1C(=O)N2C(CCC1CNS(=O)(=O)c1ccc(C)cc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is VMODNEWYLILSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5S/c1-3-29(36)33(41)39-32-26(22-37-46(44,45)28-19-14-23(2)15-20-28)16-17-27-18-21-30(40(27)35(32)43)34(42)38-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,19-20,26-27,29-32,37H,3,16-18,21-22,36H2,1-2H3,(H,38,42)(H,39,41).

What are the key properties of 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 645.83 g/mol, XLogP of 3.17, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 74960705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).