N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C35H36ClN3O3 — CID 133233770

About N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 133233770) has the molecular formula C35H36ClN3O3 and a molecular weight of 582.14 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• PubChem CID: 133233770
• Molecular Formula: C35H36ClN3O3
• Molecular Weight: 582.14 g/mol
• Exact Mass: 581.24
• IUPAC Name: N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C35H36ClN3O3/c1-3-24(2)37-34(41)31(22-25-10-5-4-6-11-25)39(23-26-17-19-28(36)20-18-26)32(40)16-9-21-38-30-15-8-13-27-12-7-14-29(33(27)30)35(38)42/h4-8,10-15,17-20,24,31H,3,9,16,21-23H2,1-2H3,(H,37,41)
• InChIKey: SLIYOYRZBJRPAF-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.14
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 133233770) is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The InChIKey is SLIYOYRZBJRPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN3O3/c1-3-24(2)37-34(41)31(22-25-10-5-4-6-11-25)39(23-26-17-19-28(36)20-18-26)32(40)16-9-21-38-30-15-8-13-27-12-7-14-29(33(27)30)35(38)42/h4-8,10-15,17-20,24,31H,3,9,16,21-23H2,1-2H3,(H,37,41).

What are the key properties of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 582.14 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 133233770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).