(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

C34H35Cl2N3O4S — CID 100537542

About (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 100537542) has the molecular formula C34H35Cl2N3O4S and a molecular weight of 652.64 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100537542
• Molecular Formula: C34H35Cl2N3O4S
• Molecular Weight: 652.64 g/mol
• Exact Mass: 651.17
• IUPAC Name: (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: CN(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C34H35Cl2N3O4S/c1-38(44(42,43)29-17-16-26-11-5-6-12-27(26)21-29)23-33(40)39(22-25-15-18-30(35)31(36)19-25)32(20-24-9-3-2-4-10-24)34(41)37-28-13-7-8-14-28/h2-6,9-12,15-19,21,28,32H,7-8,13-14,20,22-23H2,1H3,(H,37,41)/t32-/m0/s1
• InChIKey: SOZALUYRXHIJQW-YTTGMZPUSA-N
• XLogP: 6.47
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.64
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 100537542) is (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CN(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is SOZALUYRXHIJQW-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H35Cl2N3O4S/c1-38(44(42,43)29-17-16-26-11-5-6-12-27(26)21-29)23-33(40)39(22-25-15-18-30(35)31(36)19-25)32(20-24-9-3-2-4-10-24)34(41)37-28-13-7-8-14-28/h2-6,9-12,15-19,21,28,32H,7-8,13-14,20,22-23H2,1H3,(H,37,41)/t32-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 652.64 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100537542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).