3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride

C39H39ClN4O5 — CID 69299353

IUPAC3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CC(Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C39H38N4O5.ClH/c44-31-14-17-34-33(22-31)28(23-40-34)19-29(21-37(45)46)41-39(47)27-13-18-36-35(20-27)42-38(43(36)30-9-5-2-6-10-30)26-11-15-32(16-12-26)48-24-25-7-3-1-4-8-25;/h1,3-4,7-8,11-18,20,22-23,29-30,40,44H,2,5-6,9-10,19,21,24H2,(H,41,47)(H,45,46);1H
InChIKeySINQOMUMQZLADO-UHFFFAOYSA-N
MW679.22 g/mol
LogP8.21
Rot. Bonds11

About 3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride

3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride (PubChem CID 69299353) has the molecular formula C39H39ClN4O5 and a molecular weight of 679.22 g/mol. Its IUPAC name is 3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride
PubChem CID69299353
Molecular FormulaC39H39ClN4O5
Molecular Weight679.22 g/mol
Exact Mass678.26
IUPAC Name3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CC(Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C39H38N4O5.ClH/c44-31-14-17-34-33(22-31)28(23-40-34)19-29(21-37(45)46)41-39(47)27-13-18-36-35(20-27)42-38(43(36)30-9-5-2-6-10-30)26-11-15-32(16-12-26)48-24-25-7-3-1-4-8-25;/h1,3-4,7-8,11-18,20,22-23,29-30,40,44H,2,5-6,9-10,19,21,24H2,(H,41,47)(H,45,46);1H
InChIKeySINQOMUMQZLADO-UHFFFAOYSA-N
XLogP8.21
TPSA129.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.22
LogP ≤ 58.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride?
The IUPAC name of 3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride (CID 69299353) is 3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride.
What is the SMILES notation for 3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride?
The canonical SMILES for 3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride is Cl.O=C(O)CC(Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1.
What is the InChIKey of 3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride?
The InChIKey is SINQOMUMQZLADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O5.ClH/c44-31-14-17-34-33(22-31)28(23-40-34)19-29(21-37(45)46)41-39(47)27-13-18-36-35(20-27)42-38(43(36)30-9-5-2-6-10-30)26-11-15-32(16-12-26)48-24-25-7-3-1-4-8-25;/h1,3-4,7-8,11-18,20,22-23,29-30,40,44H,2,5-6,9-10,19,21,24H2,(H,41,47)(H,45,46);1H.
What are the key properties of 3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride?
3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride has a molecular weight of 679.22 g/mol, XLogP of 8.21, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride is sourced from PubChem (CID 69299353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).