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

C36H39ClFN3O6S — CID 125110911

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

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125110911) has the molecular formula C36H39ClFN3O6S and a molecular weight of 696.24 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125110911
• Molecular Formula: C36H39ClFN3O6S
• Molecular Weight: 696.24 g/mol
• Exact Mass: 695.22
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C36H39ClFN3O6S/c1-5-25(2)39-36(43)32(21-26-9-7-6-8-10-26)40(23-27-11-13-28(37)14-12-27)35(42)24-41(30-17-15-29(38)16-18-30)48(44,45)31-19-20-33(46-3)34(22-31)47-4/h6-20,22,25,32H,5,21,23-24H2,1-4H3,(H,39,43)/t25-,32-/m0/s1
• InChIKey: VMHNNHQOZBNAOJ-UKJJDJLKSA-N
• XLogP: 6.25
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.24
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide (CID 125110911) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.

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

The InChIKey is VMHNNHQOZBNAOJ-UKJJDJLKSA-N. The full InChI is InChI=1S/C36H39ClFN3O6S/c1-5-25(2)39-36(43)32(21-26-9-7-6-8-10-26)40(23-27-11-13-28(37)14-12-27)35(42)24-41(30-17-15-29(38)16-18-30)48(44,45)31-19-20-33(46-3)34(22-31)47-4/h6-20,22,25,32H,5,21,23-24H2,1-4H3,(H,39,43)/t25-,32-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 696.24 g/mol, XLogP of 6.25, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125110911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).