(2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C31H38FN3O4S — CID 125064012

About (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125064012) has the molecular formula C31H38FN3O4S and a molecular weight of 567.73 g/mol. Its IUPAC name is (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 125064012
• Molecular Formula: C31H38FN3O4S
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.26
• IUPAC Name: (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C31H38FN3O4S/c1-21(2)25-13-15-27(16-14-25)35(40(38,39)28-17-11-23(5)12-18-28)20-30(36)34(24(6)31(37)33-22(3)4)19-26-9-7-8-10-29(26)32/h7-18,21-22,24H,19-20H2,1-6H3,(H,33,37)/t24-/m1/s1
• InChIKey: ATMSLKPJDWACAV-XMMPIXPASA-N
• XLogP: 5.39
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 125064012) is (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is ATMSLKPJDWACAV-XMMPIXPASA-N. The full InChI is InChI=1S/C31H38FN3O4S/c1-21(2)25-13-15-27(16-14-25)35(40(38,39)28-17-11-23(5)12-18-28)20-30(36)34(24(6)31(37)33-22(3)4)19-26-9-7-8-10-29(26)32/h7-18,21-22,24H,19-20H2,1-6H3,(H,33,37)/t24-/m1/s1.

What are the key properties of (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

(2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 567.73 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125064012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).