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

C34H36N6O5 — CID 3012722

IUPAC5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCNC3)ccc21
InChIInChI=1S/C34H36N6O5/c1-39-27-11-9-24(16-23(27)18-29(39)32(42)43)36-33(44)34(13-5-14-35-20-34)38-31(41)21-8-10-28-26(17-21)37-30(22-12-15-45-19-22)40(28)25-6-3-2-4-7-25/h8-12,15-19,25,35H,2-7,13-14,20H2,1H3,(H,36,44)(H,38,41)(H,42,43)
InChIKeyTZTAVYPNRLLZNN-UHFFFAOYSA-N
MW608.70 g/mol
LogP5.48
Rot. Bonds7

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

5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 3012722) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is 5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID3012722
Molecular FormulaC34H36N6O5
Molecular Weight608.70 g/mol
Exact Mass608.27
IUPAC Name5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCNC3)ccc21
InChIInChI=1S/C34H36N6O5/c1-39-27-11-9-24(16-23(27)18-29(39)32(42)43)36-33(44)34(13-5-14-35-20-34)38-31(41)21-8-10-28-26(17-21)37-30(22-12-15-45-19-22)40(28)25-6-3-2-4-7-25/h8-12,15-19,25,35H,2-7,13-14,20H2,1H3,(H,36,44)(H,38,41)(H,42,43)
InChIKeyTZTAVYPNRLLZNN-UHFFFAOYSA-N
XLogP5.48
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid (CID 3012722) is 5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCNC3)ccc21.
What is the InChIKey of 5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is TZTAVYPNRLLZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O5/c1-39-27-11-9-24(16-23(27)18-29(39)32(42)43)36-33(44)34(13-5-14-35-20-34)38-31(41)21-8-10-28-26(17-21)37-30(22-12-15-45-19-22)40(28)25-6-3-2-4-7-25/h8-12,15-19,25,35H,2-7,13-14,20H2,1H3,(H,36,44)(H,38,41)(H,42,43).
What are the key properties of 5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 608.70 g/mol, XLogP of 5.48, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 3012722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).