2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid

C51H48N6O10 — CID 22669343

About 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid

2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid (PubChem CID 22669343) has the molecular formula C51H48N6O10 and a molecular weight of 904.98 g/mol. Its IUPAC name is 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid
• PubChem CID: 22669343
• Molecular Formula: C51H48N6O10
• Molecular Weight: 904.98 g/mol
• Exact Mass: 904.34
• IUPAC Name: 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid
• SMILES: CCN(NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)COc1ccc(-c2nc3cc(C(=O)NC(Cc4c[nH]c5ccc(OCC(=O)O)cc45)C(=O)O)ccc3n2C2CCCCC2)cc1
• InChI: InChI=1S/C51H48N6O10/c1-2-56(55-50(63)34-15-13-32(14-16-34)47(61)31-9-5-3-6-10-31)45(58)29-66-38-20-17-33(18-21-38)48-53-42-25-35(19-24-44(42)57(48)37-11-7-4-8-12-37)49(62)54-43(51(64)65)26-36-28-52-41-23-22-39(27-40(36)41)67-30-46(59)60/h3,5-6,9-10,13-25,27-28,37,43,52H,2,4,7-8,11-12,26,29-30H2,1H3,(H,54,62)(H,55,63)(H,59,60)(H,64,65)
• InChIKey: MMQJKEZWMIKJKE-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 222.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.98
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid?

The IUPAC name of 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid (CID 22669343) is 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid.

What is the SMILES notation for 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid?

The canonical SMILES for 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid is CCN(NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)COc1ccc(-c2nc3cc(C(=O)NC(Cc4c[nH]c5ccc(OCC(=O)O)cc45)C(=O)O)ccc3n2C2CCCCC2)cc1.

What is the InChIKey of 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid?

The InChIKey is MMQJKEZWMIKJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N6O10/c1-2-56(55-50(63)34-15-13-32(14-16-34)47(61)31-9-5-3-6-10-31)45(58)29-66-38-20-17-33(18-21-38)48-53-42-25-35(19-24-44(42)57(48)37-11-7-4-8-12-37)49(62)54-43(51(64)65)26-36-28-52-41-23-22-39(27-40(36)41)67-30-46(59)60/h3,5-6,9-10,13-25,27-28,37,43,52H,2,4,7-8,11-12,26,29-30H2,1H3,(H,54,62)(H,55,63)(H,59,60)(H,64,65).

What are the key properties of 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid?

2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid has a molecular weight of 904.98 g/mol, XLogP of 7.38, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 22669343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).