N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide

C28H38BrN3O4S — CID 125081698

About N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125081698) has the molecular formula C28H38BrN3O4S and a molecular weight of 592.60 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 125081698
• Molecular Formula: C28H38BrN3O4S
• Molecular Weight: 592.60 g/mol
• Exact Mass: 591.18
• IUPAC Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1ccccc1N(CCCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C28H38BrN3O4S/c1-21-11-7-8-16-26(21)32(37(3,35)36)18-10-17-27(33)31(20-23-12-9-13-24(29)19-23)22(2)28(34)30-25-14-5-4-6-15-25/h7-9,11-13,16,19,22,25H,4-6,10,14-15,17-18,20H2,1-3H3,(H,30,34)/t22-/m1/s1
• InChIKey: OFPNEIQBHPMNHP-JOCHJYFZSA-N
• XLogP: 5.17
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 125081698) is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is Cc1ccccc1N(CCCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?

The InChIKey is OFPNEIQBHPMNHP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H38BrN3O4S/c1-21-11-7-8-16-26(21)32(37(3,35)36)18-10-17-27(33)31(20-23-12-9-13-24(29)19-23)22(2)28(34)30-25-14-5-4-6-15-25/h7-9,11-13,16,19,22,25H,4-6,10,14-15,17-18,20H2,1-3H3,(H,30,34)/t22-/m1/s1.

What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 592.60 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125081698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).