3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid

C36H43N3O9S2 — CID 20636890

About 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid (PubChem CID 20636890) has the molecular formula C36H43N3O9S2 and a molecular weight of 725.89 g/mol. Its IUPAC name is 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20636890
• Molecular Formula: C36H43N3O9S2
• Molecular Weight: 725.89 g/mol
• Exact Mass: 725.24
• IUPAC Name: 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid
• SMILES: CCCCOc1ccc(NC(=O)NC(c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c(S(C)(=O)=O)c1S(C)(=O)=O
• InChI: InChI=1S/C36H43N3O9S2/c1-4-5-23-48-30-20-19-29(33(49(2,44)45)34(30)50(3,46)47)38-36(43)39-32(26-13-11-25(12-14-26)24-9-7-6-8-10-24)27-15-17-28(18-16-27)35(42)37-22-21-31(40)41/h9,11-20,32H,4-8,10,21-23H2,1-3H3,(H,37,42)(H,40,41)(H2,38,39,43)
• InChIKey: SGRHMXURFMZKSF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 185.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.89
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid (CID 20636890) is 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid is CCCCOc1ccc(NC(=O)NC(c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c(S(C)(=O)=O)c1S(C)(=O)=O.

What is the InChIKey of 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid?

The InChIKey is SGRHMXURFMZKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O9S2/c1-4-5-23-48-30-20-19-29(33(49(2,44)45)34(30)50(3,46)47)38-36(43)39-32(26-13-11-25(12-14-26)24-9-7-6-8-10-24)27-15-17-28(18-16-27)35(42)37-22-21-31(40)41/h9,11-20,32H,4-8,10,21-23H2,1-3H3,(H,37,42)(H,40,41)(H2,38,39,43).

What are the key properties of 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 725.89 g/mol, XLogP of 5.75, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[[4-butoxy-2,3-bis(methylsulfonyl)phenyl]carbamoylamino]-[4-(cyclohexen-1-yl)phenyl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20636890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).