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

C44H44BrClFN5O7 — CID 69299351

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

2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride (PubChem CID 69299351) has the molecular formula C44H44BrClFN5O7 and a molecular weight of 889.22 g/mol. Its IUPAC name is 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
• PubChem CID: 69299351
• Molecular Formula: C44H44BrClFN5O7
• Molecular Weight: 889.22 g/mol
• Exact Mass: 887.21
• IUPAC Name: 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
• SMILES: Cl.O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3Br)cc1F)n2C1CCCCC1
• InChI: InChI=1S/C44H43BrFN5O7.ClH/c45-35-11-6-26(43(55)50-16-14-30(52)15-17-50)18-28(35)24-58-32-9-10-33(36(46)22-32)41-48-38-19-25(7-13-40(38)51(41)29-4-2-1-3-5-29)42(54)49-39(44(56)57)20-27-23-47-37-12-8-31(53)21-34(27)37;/h6-13,18-19,21-23,29-30,39,47,52-53H,1-5,14-17,20,24H2,(H,49,54)(H,56,57);1H
• InChIKey: IUAHPGOJUDEHCJ-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 170.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.22
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride (CID 69299351) is 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride.

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

The canonical SMILES for 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride is Cl.O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3Br)cc1F)n2C1CCCCC1.

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

The InChIKey is IUAHPGOJUDEHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43BrFN5O7.ClH/c45-35-11-6-26(43(55)50-16-14-30(52)15-17-50)18-28(35)24-58-32-9-10-33(36(46)22-32)41-48-38-19-25(7-13-40(38)51(41)29-4-2-1-3-5-29)42(54)49-39(44(56)57)20-27-23-47-37-12-8-31(53)21-34(27)37;/h6-13,18-19,21-23,29-30,39,47,52-53H,1-5,14-17,20,24H2,(H,49,54)(H,56,57);1H.

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

2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride has a molecular weight of 889.22 g/mol, XLogP of 8.32, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[2-bromo-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 69299351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).