(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C29H31Cl3FN3O4S — CID 125107971

About (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125107971) has the molecular formula C29H31Cl3FN3O4S and a molecular weight of 643.01 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125107971
• Molecular Formula: C29H31Cl3FN3O4S
• Molecular Weight: 643.01 g/mol
• Exact Mass: 641.11
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C29H31Cl3FN3O4S/c1-4-19(2)34-29(38)27(14-20-8-6-5-7-9-20)35(17-21-10-12-22(33)13-11-21)28(37)18-36(41(3,39)40)26-16-24(31)23(30)15-25(26)32/h5-13,15-16,19,27H,4,14,17-18H2,1-3H3,(H,34,38)/t19-,27+/m1/s1
• InChIKey: OBMHWJZWPOKYQT-WINIVTDRSA-N
• XLogP: 6.11
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.01
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125107971) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is OBMHWJZWPOKYQT-WINIVTDRSA-N. The full InChI is InChI=1S/C29H31Cl3FN3O4S/c1-4-19(2)34-29(38)27(14-20-8-6-5-7-9-20)35(17-21-10-12-22(33)13-11-21)28(37)18-36(41(3,39)40)26-16-24(31)23(30)15-25(26)32/h5-13,15-16,19,27H,4,14,17-18H2,1-3H3,(H,34,38)/t19-,27+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 643.01 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125107971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).