(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide

C26H32Cl3N3O5S — CID 100514349

About (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide

(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 100514349) has the molecular formula C26H32Cl3N3O5S and a molecular weight of 604.98 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 100514349
• Molecular Formula: C26H32Cl3N3O5S
• Molecular Weight: 604.98 g/mol
• Exact Mass: 603.11
• IUPAC Name: (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
• SMILES: COc1ccc(CN(C(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C26H32Cl3N3O5S/c1-17(26(34)30-19-7-5-4-6-8-19)31(15-18-9-11-20(37-2)12-10-18)25(33)16-32(38(3,35)36)24-14-22(28)21(27)13-23(24)29/h9-14,17,19H,4-8,15-16H2,1-3H3,(H,30,34)/t17-/m0/s1
• InChIKey: RMMLAYVOUOQNFU-KRWDZBQOSA-N
• XLogP: 5.29
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.98
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 100514349) is (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide is COc1ccc(CN(C(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?

The InChIKey is RMMLAYVOUOQNFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32Cl3N3O5S/c1-17(26(34)30-19-7-5-4-6-8-19)31(15-18-9-11-20(37-2)12-10-18)25(33)16-32(38(3,35)36)24-14-22(28)21(27)13-23(24)29/h9-14,17,19H,4-8,15-16H2,1-3H3,(H,30,34)/t17-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?

(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 604.98 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100514349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).