2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C50H47ClFN5O7 — CID 11468631

About 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 11468631) has the molecular formula C50H47ClFN5O7 and a molecular weight of 884.40 g/mol. Its IUPAC name is 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• PubChem CID: 11468631
• Molecular Formula: C50H47ClFN5O7
• Molecular Weight: 884.40 g/mol
• Exact Mass: 883.31
• IUPAC Name: 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• SMILES: O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
• InChI: InChI=1S/C50H47ClFN5O7/c51-34-10-6-29(7-11-34)39-14-8-31(49(61)56-20-18-36(58)19-21-56)22-33(39)28-64-38-13-15-40(42(52)26-38)47-54-44-23-30(9-17-46(44)57(47)35-4-2-1-3-5-35)48(60)55-45(50(62)63)24-32-27-53-43-16-12-37(59)25-41(32)43/h6-17,22-23,25-27,35-36,45,53,58-59H,1-5,18-21,24,28H2,(H,55,60)(H,62,63)
• InChIKey: CVBRPPLPGDOQJT-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 170.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.40
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 11468631) is 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1.

What is the InChIKey of 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

The InChIKey is CVBRPPLPGDOQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47ClFN5O7/c51-34-10-6-29(7-11-34)39-14-8-31(49(61)56-20-18-36(58)19-21-56)22-33(39)28-64-38-13-15-40(42(52)26-38)47-54-44-23-30(9-17-46(44)57(47)35-4-2-1-3-5-35)48(60)55-45(50(62)63)24-32-27-53-43-16-12-37(59)25-41(32)43/h6-17,22-23,25-27,35-36,45,53,58-59H,1-5,18-21,24,28H2,(H,55,60)(H,62,63).

What are the key properties of 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?

2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 884.40 g/mol, XLogP of 9.46, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11468631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).