(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H35N3O7S — CID 59062492

About (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062492) has the molecular formula C32H35N3O7S and a molecular weight of 605.71 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 59062492
• Molecular Formula: C32H35N3O7S
• Molecular Weight: 605.71 g/mol
• Exact Mass: 605.22
• IUPAC Name: (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1S(C)(=O)=O
• InChI: InChI=1S/C32H35N3O7S/c1-21-8-15-26(18-29(21)43(2,41)42)34-32(40)35(27-16-13-24(14-17-27)23-6-4-3-5-7-23)20-22-9-11-25(12-10-22)30(37)33-19-28(36)31(38)39/h6,8-18,28,36H,3-5,7,19-20H2,1-2H3,(H,33,37)(H,34,40)(H,38,39)/t28-/m1/s1
• InChIKey: QCKZNBCSXMZBTE-MUUNZHRXSA-N
• XLogP: 4.77
• TPSA: 153.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062492) is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1S(C)(=O)=O.

What is the InChIKey of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is QCKZNBCSXMZBTE-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H35N3O7S/c1-21-8-15-26(18-29(21)43(2,41)42)34-32(40)35(27-16-13-24(14-17-27)23-6-4-3-5-7-23)20-22-9-11-25(12-10-22)30(37)33-19-28(36)31(38)39/h6,8-18,28,36H,3-5,7,19-20H2,1-2H3,(H,33,37)(H,34,40)(H,38,39)/t28-/m1/s1.

What are the key properties of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 605.71 g/mol, XLogP of 4.77, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).