2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C40H35N5O4 — CID 5276163

IUPAC2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc3ncc(-c4ccccc4)cc3c1)n2C1CCCCC1
InChIInChI=1S/C40H35N5O4/c46-31-13-15-34-32(21-31)29(23-42-34)20-36(40(48)49)44-39(47)26-12-16-37-35(19-26)43-38(45(37)30-9-5-2-6-10-30)25-11-14-33-27(17-25)18-28(22-41-33)24-7-3-1-4-8-24/h1,3-4,7-8,11-19,21-23,30,36,42,46H,2,5-6,9-10,20H2,(H,44,47)(H,48,49)
InChIKeyZHFOPAWCPBMYMG-UHFFFAOYSA-N
MW649.75 g/mol
LogP8.04
Rot. Bonds8

About 2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 5276163) has the molecular formula C40H35N5O4 and a molecular weight of 649.75 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID5276163
Molecular FormulaC40H35N5O4
Molecular Weight649.75 g/mol
Exact Mass649.27
IUPAC Name2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc3ncc(-c4ccccc4)cc3c1)n2C1CCCCC1
InChIInChI=1S/C40H35N5O4/c46-31-13-15-34-32(21-31)29(23-42-34)20-36(40(48)49)44-39(47)26-12-16-37-35(19-26)43-38(45(37)30-9-5-2-6-10-30)25-11-14-33-27(17-25)18-28(22-41-33)24-7-3-1-4-8-24/h1,3-4,7-8,11-19,21-23,30,36,42,46H,2,5-6,9-10,20H2,(H,44,47)(H,48,49)
InChIKeyZHFOPAWCPBMYMG-UHFFFAOYSA-N
XLogP8.04
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-1H-benzo[d]imidazol-2-yl 2-((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-3-(1H-indol-3-yl)propanoate
CID 45268509
H-Tyr(2,6-diMe)-Tic-His-D-2Nal-Arg-Trp-Nle-Asp-Phe-NH2
CID 73354785
(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
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
(S)-3-[5-(1-Carboxy-1-methyl-ethoxy)-1H-indol-3-yl]-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-propionic acid
CID 491132
(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491135
(2S)-2-[[1-cyclohexyl-2-(2-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491162

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 5276163) is 2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc3ncc(-c4ccccc4)cc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is ZHFOPAWCPBMYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N5O4/c46-31-13-15-34-32(21-31)29(23-42-34)20-36(40(48)49)44-39(47)26-12-16-37-35(19-26)43-38(45(37)30-9-5-2-6-10-30)25-11-14-33-27(17-25)18-28(22-41-33)24-7-3-1-4-8-24/h1,3-4,7-8,11-19,21-23,30,36,42,46H,2,5-6,9-10,20H2,(H,44,47)(H,48,49).
What are the key properties of 2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 649.75 g/mol, XLogP of 8.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-2-(3-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 5276163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).