N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C32H39BrClN3O5S — CID 125086533

About N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 125086533) has the molecular formula C32H39BrClN3O5S and a molecular weight of 693.10 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 125086533
• Molecular Formula: C32H39BrClN3O5S
• Molecular Weight: 693.10 g/mol
• Exact Mass: 691.15
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C32H39BrClN3O5S/c1-23(2)21-35-32(39)29(19-24-9-6-5-7-10-24)36(22-25-12-14-26(33)15-13-25)31(38)11-8-18-37(43(4,40)41)27-16-17-30(42-3)28(34)20-27/h5-7,9-10,12-17,20,23,29H,8,11,18-19,21-22H2,1-4H3,(H,35,39)/t29-/m1/s1
• InChIKey: QWAXPTTUHSUMPQ-GDLZYMKVSA-N
• XLogP: 6.07
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.10
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 125086533) is N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl.

What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is QWAXPTTUHSUMPQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H39BrClN3O5S/c1-23(2)21-35-32(39)29(19-24-9-6-5-7-10-24)36(22-25-12-14-26(33)15-13-25)31(38)11-8-18-37(43(4,40)41)27-16-17-30(42-3)28(34)20-27/h5-7,9-10,12-17,20,23,29H,8,11,18-19,21-22H2,1-4H3,(H,35,39)/t29-/m1/s1.

What are the key properties of N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 693.10 g/mol, XLogP of 6.07, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 125086533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).