(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C31H38ClN3O4S — CID 125111736

About (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125111736) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125111736
• Molecular Formula: C31H38ClN3O4S
• Molecular Weight: 584.18 g/mol
• Exact Mass: 583.23
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC)S(C)(=O)=O
• InChI: InChI=1S/C31H38ClN3O4S/c1-5-23(3)33-31(37)29(20-24-13-8-7-9-14-24)34(21-25-15-12-17-27(32)19-25)30(36)22-35(40(4,38)39)28-18-11-10-16-26(28)6-2/h7-19,23,29H,5-6,20-22H2,1-4H3,(H,33,37)/t23-,29-/m1/s1
• InChIKey: XHBZHOZVPCYGIE-RNWIMVQKSA-N
• XLogP: 5.22
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.18
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125111736) is (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)N[C@H](C)CC)S(C)(=O)=O.

What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is XHBZHOZVPCYGIE-RNWIMVQKSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-5-23(3)33-31(37)29(20-24-13-8-7-9-14-24)34(21-25-15-12-17-27(32)19-25)30(36)22-35(40(4,38)39)28-18-11-10-16-26(28)6-2/h7-19,23,29H,5-6,20-22H2,1-4H3,(H,33,37)/t23-,29-/m1/s1.

What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 584.18 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125111736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).