(2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide

C40H47N3O4S — CID 125101728

About (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125101728) has the molecular formula C40H47N3O4S and a molecular weight of 665.90 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125101728
• Molecular Formula: C40H47N3O4S
• Molecular Weight: 665.90 g/mol
• Exact Mass: 665.33
• IUPAC Name: (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C40H47N3O4S/c1-29(2)33-20-22-36(23-21-33)43(48(46,47)37-24-18-30(3)19-25-37)28-39(44)42(27-34-15-9-8-12-31(34)4)38(26-32-13-6-5-7-14-32)40(45)41-35-16-10-11-17-35/h5-9,12-15,18-25,29,35,38H,10-11,16-17,26-28H2,1-4H3,(H,41,45)/t38-/m1/s1
• InChIKey: UZQGYULINBQKAE-KXQOOQHDSA-N
• XLogP: 7.32
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.90
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide (CID 125101728) is (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is UZQGYULINBQKAE-KXQOOQHDSA-N. The full InChI is InChI=1S/C40H47N3O4S/c1-29(2)33-20-22-36(23-21-33)43(48(46,47)37-24-18-30(3)19-25-37)28-39(44)42(27-34-15-9-8-12-31(34)4)38(26-32-13-6-5-7-14-32)40(45)41-35-16-10-11-17-35/h5-9,12-15,18-25,29,35,38H,10-11,16-17,26-28H2,1-4H3,(H,41,45)/t38-/m1/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 665.90 g/mol, XLogP of 7.32, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125101728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).