2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid

C52H52N6O10 — CID 142211158

IUPAC2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid
SMILESO=C(O)COc1ccc2[nH]cc(CCNC(=O)c3ccc4c(c3)nc(-c3ccc(OCC(=O)NCCNCC(=O)c5ccc(C(=O)c6ccccc6)cc5)cc3)n4C3CCCCC3)c2c1.O=CO
InChIInChI=1S/C51H50N6O8.CH2O2/c58-46(33-11-13-35(14-12-33)49(62)34-7-3-1-4-8-34)30-52-25-26-53-47(59)31-64-40-18-15-36(16-19-40)50-56-44-27-37(17-22-45(44)57(50)39-9-5-2-6-10-39)51(63)54-24-23-38-29-55-43-21-20-41(28-42(38)43)65-32-48(60)61;2-1-3/h1,3-4,7-8,11-22,27-29,39,52,55H,2,5-6,9-10,23-26,30-32H2,(H,53,59)(H,54,63)(H,60,61);1H,(H,2,3)
InChIKeyPQASMKMNJUBFKU-UHFFFAOYSA-N
MW921.02 g/mol
LogP7.03
Rot. Bonds20

About 2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid

2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid (PubChem CID 142211158) has the molecular formula C52H52N6O10 and a molecular weight of 921.02 g/mol. Its IUPAC name is 2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid.

Molecular Properties

Compound Name2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid
PubChem CID142211158
Molecular FormulaC52H52N6O10
Molecular Weight921.02 g/mol
Exact Mass920.37
IUPAC Name2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid
SMILESO=C(O)COc1ccc2[nH]cc(CCNC(=O)c3ccc4c(c3)nc(-c3ccc(OCC(=O)NCCNCC(=O)c5ccc(C(=O)c6ccccc6)cc5)cc3)n4C3CCCCC3)c2c1.O=CO
InChIInChI=1S/C51H50N6O8.CH2O2/c58-46(33-11-13-35(14-12-33)49(62)34-7-3-1-4-8-34)30-52-25-26-53-47(59)31-64-40-18-15-36(16-19-40)50-56-44-27-37(17-22-45(44)57(50)39-9-5-2-6-10-39)51(63)54-24-23-38-29-55-43-21-20-41(28-42(38)43)65-32-48(60)61;2-1-3/h1,3-4,7-8,11-22,27-29,39,52,55H,2,5-6,9-10,23-26,30-32H2,(H,53,59)(H,54,63)(H,60,61);1H,(H,2,3)
InChIKeyPQASMKMNJUBFKU-UHFFFAOYSA-N
XLogP7.03
TPSA231.04 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500921.02
LogP ≤ 57.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid with MolForge

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Related Compounds

(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(2-oxopropoxy)-1H-indol-3-yl]propanoic acid
CID 58997858
(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 142211157
2-[[2-[4-[2-[[(4-benzoylbenzoyl)amino]-ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid
CID 22669343
2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium
CID 59072525
2-[3-[3-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propyl]-4-(ethenylamino)phenoxy]acetic acid
CID 142211146
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
1-cyclopentyl-2-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515648
1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10165388
1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515730
2-[3-[3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic acid
CID 22669263
3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 22669345
1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
CID 69472677

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid?
The IUPAC name of 2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid (CID 142211158) is 2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid.
What is the SMILES notation for 2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid?
The canonical SMILES for 2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid is O=C(O)COc1ccc2[nH]cc(CCNC(=O)c3ccc4c(c3)nc(-c3ccc(OCC(=O)NCCNCC(=O)c5ccc(C(=O)c6ccccc6)cc5)cc3)n4C3CCCCC3)c2c1.O=CO.
What is the InChIKey of 2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid?
The InChIKey is PQASMKMNJUBFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50N6O8.CH2O2/c58-46(33-11-13-35(14-12-33)49(62)34-7-3-1-4-8-34)30-52-25-26-53-47(59)31-64-40-18-15-36(16-19-40)50-56-44-27-37(17-22-45(44)57(50)39-9-5-2-6-10-39)51(63)54-24-23-38-29-55-43-21-20-41(28-42(38)43)65-32-48(60)61;2-1-3/h1,3-4,7-8,11-22,27-29,39,52,55H,2,5-6,9-10,23-26,30-32H2,(H,53,59)(H,54,63)(H,60,61);1H,(H,2,3).
What are the key properties of 2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid?
2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid has a molecular weight of 921.02 g/mol, XLogP of 7.03, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[[2-[4-[2-[2-[[2-(4-benzoylphenyl)-2-oxoethyl]amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]acetic acid;formic acid is sourced from PubChem (CID 142211158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).