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

C34H35N5O5 — CID 3012696

IUPAC5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCC3)ccc21
InChIInChI=1S/C34H35N5O5/c1-38-27-12-10-24(17-23(27)19-29(38)32(41)42)35-33(43)34(14-5-6-15-34)37-31(40)21-9-11-28-26(18-21)36-30(22-13-16-44-20-22)39(28)25-7-3-2-4-8-25/h9-13,16-20,25H,2-8,14-15H2,1H3,(H,35,43)(H,37,40)(H,41,42)
InChIKeyNFGDHKMSGKFTLX-UHFFFAOYSA-N
MW593.68 g/mol
LogP6.67
Rot. Bonds7

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

5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 3012696) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID3012696
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Name5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCC3)ccc21
InChIInChI=1S/C34H35N5O5/c1-38-27-12-10-24(17-23(27)19-29(38)32(41)42)35-33(43)34(14-5-6-15-34)37-31(40)21-9-11-28-26(18-21)36-30(22-13-16-44-20-22)39(28)25-7-3-2-4-8-25/h9-13,16-20,25H,2-8,14-15H2,1H3,(H,35,43)(H,37,40)(H,41,42)
InChIKeyNFGDHKMSGKFTLX-UHFFFAOYSA-N
XLogP6.67
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 56.67
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-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 3012696) is 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(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-methylindole-2-carboxylic acid?
The InChIKey is NFGDHKMSGKFTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O5/c1-38-27-12-10-24(17-23(27)19-29(38)32(41)42)35-33(43)34(14-5-6-15-34)37-31(40)21-9-11-28-26(18-21)36-30(22-13-16-44-20-22)39(28)25-7-3-2-4-8-25/h9-13,16-20,25H,2-8,14-15H2,1H3,(H,35,43)(H,37,40)(H,41,42).
What are the key properties of 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 593.68 g/mol, XLogP of 6.67, 7 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-methylindole-2-carboxylic acid is sourced from PubChem (CID 3012696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).