5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid

C35H37N5O5 — CID 3012704

IUPAC5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCC3)ccc21
InChIInChI=1S/C35H37N5O5/c1-2-39-28-13-11-25(18-24(28)20-30(39)33(42)43)36-34(44)35(15-6-7-16-35)38-32(41)22-10-12-29-27(19-22)37-31(23-14-17-45-21-23)40(29)26-8-4-3-5-9-26/h10-14,17-21,26H,2-9,15-16H2,1H3,(H,36,44)(H,38,41)(H,42,43)
InChIKeyFHZYDNFXMZUDBB-UHFFFAOYSA-N
MW607.71 g/mol
LogP7.16
Rot. Bonds8

About 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid

5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid (PubChem CID 3012704) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid
PubChem CID3012704
Molecular FormulaC35H37N5O5
Molecular Weight607.71 g/mol
Exact Mass607.28
IUPAC Name5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCC3)ccc21
InChIInChI=1S/C35H37N5O5/c1-2-39-28-13-11-25(18-24(28)20-30(39)33(42)43)36-34(44)35(15-6-7-16-35)38-32(41)22-10-12-29-27(19-22)37-31(23-14-17-45-21-23)40(29)26-8-4-3-5-9-26/h10-14,17-21,26H,2-9,15-16H2,1H3,(H,36,44)(H,38,41)(H,42,43)
InChIKeyFHZYDNFXMZUDBB-UHFFFAOYSA-N
XLogP7.16
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 490759
(2S)-3-[5-(carboxymethyloxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491062
methyl (2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 491127
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491128
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 491142
(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491145
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(oxaloamino)-1H-indol-3-yl]propanoic acid
CID 491146
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[5-(methanesulfonamido)-1H-indol-3-yl]propanoic acid
CID 491147
N-[(1S)-2-amino-1-[(5-hydroxy-1H-indol-3-yl)methyl]-2-oxo-ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491179
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 491215

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid (CID 3012704) is 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid is CCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCC3)ccc21.
What is the InChIKey of 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid?
The InChIKey is FHZYDNFXMZUDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O5/c1-2-39-28-13-11-25(18-24(28)20-30(39)33(42)43)36-34(44)35(15-6-7-16-35)38-32(41)22-10-12-29-27(19-22)37-31(23-14-17-45-21-23)40(29)26-8-4-3-5-9-26/h10-14,17-21,26H,2-9,15-16H2,1H3,(H,36,44)(H,38,41)(H,42,43).
What are the key properties of 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid?
5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid has a molecular weight of 607.71 g/mol, XLogP of 7.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 3012704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).