(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide

C36H39ClFN3O5S — CID 125108048

About (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125108048) has the molecular formula C36H39ClFN3O5S and a molecular weight of 680.24 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125108048
• Molecular Formula: C36H39ClFN3O5S
• Molecular Weight: 680.24 g/mol
• Exact Mass: 679.23
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C36H39ClFN3O5S/c1-4-26(3)39-36(43)34(23-27-10-7-6-8-11-27)40(24-28-12-9-13-29(37)22-28)35(42)25-41(31-16-14-30(38)15-17-31)47(44,45)33-20-18-32(19-21-33)46-5-2/h6-22,26,34H,4-5,23-25H2,1-3H3,(H,39,43)/t26-,34+/m0/s1
• InChIKey: OFJZRRUDSVEWGR-UVMFRMCBSA-N
• XLogP: 6.63
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.24
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide (CID 125108048) is (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)c2ccc(F)cc2)cc1.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is OFJZRRUDSVEWGR-UVMFRMCBSA-N. The full InChI is InChI=1S/C36H39ClFN3O5S/c1-4-26(3)39-36(43)34(23-27-10-7-6-8-11-27)40(24-28-12-9-13-29(37)22-28)35(42)25-41(31-16-14-30(38)15-17-31)47(44,45)33-20-18-32(19-21-33)46-5-2/h6-22,26,34H,4-5,23-25H2,1-3H3,(H,39,43)/t26-,34+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 680.24 g/mol, XLogP of 6.63, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125108048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).