3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid

C40H46N6O10 — CID 20600196

About 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid

3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid (PubChem CID 20600196) has the molecular formula C40H46N6O10 and a molecular weight of 770.84 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid
• PubChem CID: 20600196
• Molecular Formula: C40H46N6O10
• Molecular Weight: 770.84 g/mol
• Exact Mass: 770.33
• IUPAC Name: 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(C)cc4C)c3)[nH]n2c1OC(=O)N(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C40H46N6O10/c1-21-11-14-29(25(5)19-21)54-26(6)37(51)42-28-20-27(13-12-22(28)2)35-43-36-32(39(52)55-34-23(3)9-8-10-24(34)4)33(41-7)38(46(36)44-35)56-40(53)45(17-15-30(47)48)18-16-31(49)50/h11-14,19-20,23-24,26,34H,8-10,15-18H2,1-6H3,(H,42,51)(H,43,44)(H,47,48)(H,49,50)
• InChIKey: WYMNNTGREFXKMG-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 206.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.84
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid?

The IUPAC name of 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid (CID 20600196) is 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid?

The canonical SMILES for 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid is [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(C)cc4C)c3)[nH]n2c1OC(=O)N(CCC(=O)O)CCC(=O)O.

What is the InChIKey of 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid?

The InChIKey is WYMNNTGREFXKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O10/c1-21-11-14-29(25(5)19-21)54-26(6)37(51)42-28-20-27(13-12-22(28)2)35-43-36-32(39(52)55-34-23(3)9-8-10-24(34)4)33(41-7)38(46(36)44-35)56-40(53)45(17-15-30(47)48)18-16-31(49)50/h11-14,19-20,23-24,26,34H,8-10,15-18H2,1-6H3,(H,42,51)(H,43,44)(H,47,48)(H,49,50).

What are the key properties of 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid?

3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid has a molecular weight of 770.84 g/mol, XLogP of 6.94, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 20600196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).