5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid

C35H38N6O5 — CID 3012720

IUPAC5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCN1CCC(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)(C(=O)Nc2ccc3c(c2)cc(C(=O)O)n3C)CC1
InChIInChI=1S/C35H38N6O5/c1-39-15-13-35(14-16-39,34(45)36-25-9-11-28-24(18-25)20-30(33(43)44)40(28)2)38-32(42)22-8-10-29-27(19-22)37-31(23-12-17-46-21-23)41(29)26-6-4-3-5-7-26/h8-12,17-21,26H,3-7,13-16H2,1-2H3,(H,36,45)(H,38,42)(H,43,44)
InChIKeyMCKYCZOFZVUDES-UHFFFAOYSA-N
MW622.73 g/mol
LogP5.82
Rot. Bonds7

About 5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid

5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 3012720) has the molecular formula C35H38N6O5 and a molecular weight of 622.73 g/mol. Its IUPAC name is 5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID3012720
Molecular FormulaC35H38N6O5
Molecular Weight622.73 g/mol
Exact Mass622.29
IUPAC Name5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCN1CCC(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)(C(=O)Nc2ccc3c(c2)cc(C(=O)O)n3C)CC1
InChIInChI=1S/C35H38N6O5/c1-39-15-13-35(14-16-39,34(45)36-25-9-11-28-24(18-25)20-30(33(43)44)40(28)2)38-32(42)22-8-10-29-27(19-22)37-31(23-12-17-46-21-23)41(29)26-6-4-3-5-7-26/h8-12,17-21,26H,3-7,13-16H2,1-2H3,(H,36,45)(H,38,42)(H,43,44)
InChIKeyMCKYCZOFZVUDES-UHFFFAOYSA-N
XLogP5.82
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid with MolForge

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Launch Full Analysis

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
5-[[4-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 3012719

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid (CID 3012720) is 5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid is CN1CCC(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)(C(=O)Nc2ccc3c(c2)cc(C(=O)O)n3C)CC1.
What is the InChIKey of 5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is MCKYCZOFZVUDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O5/c1-39-15-13-35(14-16-39,34(45)36-25-9-11-28-24(18-25)20-30(33(43)44)40(28)2)38-32(42)22-8-10-29-27(19-22)37-31(23-12-17-46-21-23)41(29)26-6-4-3-5-7-26/h8-12,17-21,26H,3-7,13-16H2,1-2H3,(H,36,45)(H,38,42)(H,43,44).
What are the key properties of 5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 622.73 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 3012720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).