N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide

C31H35Cl4N3O4S — CID 133259867

About N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide (PubChem CID 133259867) has the molecular formula C31H35Cl4N3O4S and a molecular weight of 687.52 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
• PubChem CID: 133259867
• Molecular Formula: C31H35Cl4N3O4S
• Molecular Weight: 687.52 g/mol
• Exact Mass: 685.11
• IUPAC Name: N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C31H35Cl4N3O4S/c1-4-21(2)36-31(40)29(18-22-9-6-5-7-10-22)37(20-23-12-14-25(33)27(35)17-23)30(39)11-8-16-38(43(3,41)42)28-19-24(32)13-15-26(28)34/h5-7,9-10,12-15,17,19,21,29H,4,8,11,16,18,20H2,1-3H3,(H,36,40)
• InChIKey: DFADXVXNYBNVFN-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.52
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide?

The IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide (CID 133259867) is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide.

What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide?

The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.

What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide?

The InChIKey is DFADXVXNYBNVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl4N3O4S/c1-4-21(2)36-31(40)29(18-22-9-6-5-7-10-22)37(20-23-12-14-25(33)27(35)17-23)30(39)11-8-16-38(43(3,41)42)28-19-24(32)13-15-26(28)34/h5-7,9-10,12-15,17,19,21,29H,4,8,11,16,18,20H2,1-3H3,(H,36,40).

What are the key properties of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide?

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide has a molecular weight of 687.52 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 133259867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).