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

C26H34IN3O5S — CID 100514041

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

(2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100514041) has the molecular formula C26H34IN3O5S and a molecular weight of 627.55 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
• PubChem CID: 100514041
• Molecular Formula: C26H34IN3O5S
• Molecular Weight: 627.55 g/mol
• Exact Mass: 627.13
• IUPAC Name: (2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
• SMILES: COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C26H34IN3O5S/c1-19(26(32)28-22-7-5-4-6-8-22)29(17-20-9-15-24(35-2)16-10-20)25(31)18-30(36(3,33)34)23-13-11-21(27)12-14-23/h9-16,19,22H,4-8,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1
• InChIKey: WYXPXKNSAJMFPY-IBGZPJMESA-N
• XLogP: 3.93
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.55
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 100514041) is (2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1.

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

The InChIKey is WYXPXKNSAJMFPY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34IN3O5S/c1-19(26(32)28-22-7-5-4-6-8-22)29(17-20-9-15-24(35-2)16-10-20)25(31)18-30(36(3,33)34)23-13-11-21(27)12-14-23/h9-16,19,22H,4-8,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1.

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

(2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 627.55 g/mol, XLogP of 3.93, 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-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100514041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).