(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide

C30H34Cl2FN3O5S — CID 100580069

About (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide (PubChem CID 100580069) has the molecular formula C30H34Cl2FN3O5S and a molecular weight of 638.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
• PubChem CID: 100580069
• Molecular Formula: C30H34Cl2FN3O5S
• Molecular Weight: 638.59 g/mol
• Exact Mass: 637.16
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H34Cl2FN3O5S/c1-5-20(3)34-30(38)21(4)35(18-22-7-8-23(31)17-28(22)32)29(37)19-36(25-11-9-24(33)10-12-25)42(39,40)27-15-13-26(14-16-27)41-6-2/h7-17,20-21H,5-6,18-19H2,1-4H3,(H,34,38)/t20-,21-/m0/s1
• InChIKey: NNPYIOZZJBPYSY-SFTDATJTSA-N
• XLogP: 6.06
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.59
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide (CID 100580069) is (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)c2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide?

The InChIKey is NNPYIOZZJBPYSY-SFTDATJTSA-N. The full InChI is InChI=1S/C30H34Cl2FN3O5S/c1-5-20(3)34-30(38)21(4)35(18-22-7-8-23(31)17-28(22)32)29(37)19-36(25-11-9-24(33)10-12-25)42(39,40)27-15-13-26(14-16-27)41-6-2/h7-17,20-21H,5-6,18-19H2,1-4H3,(H,34,38)/t20-,21-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide has a molecular weight of 638.59 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100580069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).