(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C33H40N4O8S — CID 100508979

About (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100508979) has the molecular formula C33H40N4O8S and a molecular weight of 652.77 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
• PubChem CID: 100508979
• Molecular Formula: C33H40N4O8S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.26
• IUPAC Name: (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C33H40N4O8S/c1-23-13-18-30(20-31(23)37(40)41)46(42,43)36(27-14-16-28(44-3)17-15-27)22-32(38)35(21-25-9-8-12-29(19-25)45-4)24(2)33(39)34-26-10-6-5-7-11-26/h8-9,12-20,24,26H,5-7,10-11,21-22H2,1-4H3,(H,34,39)/t24-/m0/s1
• InChIKey: FWGAHIKPZGFSHP-DEOSSOPVSA-N
• XLogP: 4.98
• TPSA: 148.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 100508979) is (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?

The InChIKey is FWGAHIKPZGFSHP-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H40N4O8S/c1-23-13-18-30(20-31(23)37(40)41)46(42,43)36(27-14-16-28(44-3)17-15-27)22-32(38)35(21-25-9-8-12-29(19-25)45-4)24(2)33(39)34-26-10-6-5-7-11-26/h8-9,12-20,24,26H,5-7,10-11,21-22H2,1-4H3,(H,34,39)/t24-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?

(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 652.77 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100508979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).