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

C40H39N5O5 — CID 3012662

IUPAC1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid
SMILESO=C(NC1(C(=O)Nc2ccc3c(c2)cc(C(=O)O)n3Cc2ccccc2)CCCC1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C40H39N5O5/c46-37(27-13-15-34-32(22-27)42-36(28-17-20-50-25-28)45(34)31-11-5-2-6-12-31)43-40(18-7-8-19-40)39(49)41-30-14-16-33-29(21-30)23-35(38(47)48)44(33)24-26-9-3-1-4-10-26/h1,3-4,9-10,13-17,20-23,25,31H,2,5-8,11-12,18-19,24H2,(H,41,49)(H,43,46)(H,47,48)
InChIKeyRWOTYTFJVVWFDN-UHFFFAOYSA-N
MW669.78 g/mol
LogP8.18
Rot. Bonds9

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

1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid (PubChem CID 3012662) has the molecular formula C40H39N5O5 and a molecular weight of 669.78 g/mol. Its IUPAC name is 1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid
PubChem CID3012662
Molecular FormulaC40H39N5O5
Molecular Weight669.78 g/mol
Exact Mass669.30
IUPAC Name1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid
SMILESO=C(NC1(C(=O)Nc2ccc3c(c2)cc(C(=O)O)n3Cc2ccccc2)CCCC1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C40H39N5O5/c46-37(27-13-15-34-32(22-27)42-36(28-17-20-50-25-28)45(34)31-11-5-2-6-12-31)43-40(18-7-8-19-40)39(49)41-30-14-16-33-29(21-30)23-35(38(47)48)44(33)24-26-9-3-1-4-10-26/h1,3-4,9-10,13-17,20-23,25,31H,2,5-8,11-12,18-19,24H2,(H,41,49)(H,43,46)(H,47,48)
InChIKeyRWOTYTFJVVWFDN-UHFFFAOYSA-N
XLogP8.18
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 58.18
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
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 1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid (CID 3012662) is 1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid is O=C(NC1(C(=O)Nc2ccc3c(c2)cc(C(=O)O)n3Cc2ccccc2)CCCC1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.
What is the InChIKey of 1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid?
The InChIKey is RWOTYTFJVVWFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O5/c46-37(27-13-15-34-32(22-27)42-36(28-17-20-50-25-28)45(34)31-11-5-2-6-12-31)43-40(18-7-8-19-40)39(49)41-30-14-16-33-29(21-30)23-35(38(47)48)44(33)24-26-9-3-1-4-10-26/h1,3-4,9-10,13-17,20-23,25,31H,2,5-8,11-12,18-19,24H2,(H,41,49)(H,43,46)(H,47,48).
What are the key properties of 1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid?
1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid has a molecular weight of 669.78 g/mol, XLogP of 8.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid is sourced from PubChem (CID 3012662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).