1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide

C44H41N7O4S — CID 46881990

IUPAC1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(C(=O)c1ccc3c(c1)nc(-c1ccoc1)n3C1CCCC1)n2C1CCCCC1
InChIInChI=1S/C44H41N7O4S/c52-32-12-13-34-33(21-32)29(22-45-34)20-35(38-24-56-25-46-38)49-44(54)27-11-15-40-37(19-27)48-43(51(40)31-6-2-1-3-7-31)41(53)26-10-14-39-36(18-26)47-42(28-16-17-55-23-28)50(39)30-8-4-5-9-30/h10-19,21-25,30-31,35,45,52H,1-9,20H2,(H,49,54)/t35-/m0/s1
InChIKeyKTZSOEDTHQPPKI-DHUJRADRSA-N
MW763.92 g/mol
LogP9.85
Rot. Bonds10

About 1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide

1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide (PubChem CID 46881990) has the molecular formula C44H41N7O4S and a molecular weight of 763.92 g/mol. Its IUPAC name is 1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide
PubChem CID46881990
Molecular FormulaC44H41N7O4S
Molecular Weight763.92 g/mol
Exact Mass763.29
IUPAC Name1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(C(=O)c1ccc3c(c1)nc(-c1ccoc1)n3C1CCCC1)n2C1CCCCC1
InChIInChI=1S/C44H41N7O4S/c52-32-12-13-34-33(21-32)29(22-45-34)20-35(38-24-56-25-46-38)49-44(54)27-11-15-40-37(19-27)48-43(51(40)31-6-2-1-3-7-31)41(53)26-10-14-39-36(18-26)47-42(28-16-17-55-23-28)50(39)30-8-4-5-9-30/h10-19,21-25,30-31,35,45,52H,1-9,20H2,(H,49,54)/t35-/m0/s1
InChIKeyKTZSOEDTHQPPKI-DHUJRADRSA-N
XLogP9.85
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.92
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide (CID 46881990) is 1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide is O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(C(=O)c1ccc3c(c1)nc(-c1ccoc1)n3C1CCCC1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide?
The InChIKey is KTZSOEDTHQPPKI-DHUJRADRSA-N. The full InChI is InChI=1S/C44H41N7O4S/c52-32-12-13-34-33(21-32)29(22-45-34)20-35(38-24-56-25-46-38)49-44(54)27-11-15-40-37(19-27)48-43(51(40)31-6-2-1-3-7-31)41(53)26-10-14-39-36(18-26)47-42(28-16-17-55-23-28)50(39)30-8-4-5-9-30/h10-19,21-25,30-31,35,45,52H,1-9,20H2,(H,49,54)/t35-/m0/s1.
What are the key properties of 1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide?
1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide has a molecular weight of 763.92 g/mol, XLogP of 9.85, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 46881990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).