3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid

C49H51N7O10S — CID 22669294

IUPAC3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCCN(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)COc1ccc(-c2nc3cc(C(=O)NC(Cc4c[nH]c5ccc(OCC(=O)O)cc45)C(=O)O)ccc3n2C2CCCCC2)cc1
InChIInChI=1S/C49H51N7O10S/c1-4-55(53-67(63,64)44-15-9-12-36-37(44)13-8-14-42(36)54(2)3)45(57)28-65-34-19-16-30(17-20-34)47-51-40-24-31(18-23-43(40)56(47)33-10-6-5-7-11-33)48(60)52-41(49(61)62)25-32-27-50-39-22-21-35(26-38(32)39)66-29-46(58)59/h8-9,12-24,26-27,33,41,50,53H,4-7,10-11,25,28-29H2,1-3H3,(H,52,60)(H,58,59)(H,61,62)
InChIKeyGXTAQDHSPREORI-UHFFFAOYSA-N
MW930.05 g/mol
LogP6.92
Rot. Bonds18

About 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid

3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 22669294) has the molecular formula C49H51N7O10S and a molecular weight of 930.05 g/mol. Its IUPAC name is 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID22669294
Molecular FormulaC49H51N7O10S
Molecular Weight930.05 g/mol
Exact Mass929.34
IUPAC Name3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCCN(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)COc1ccc(-c2nc3cc(C(=O)NC(Cc4c[nH]c5ccc(OCC(=O)O)cc45)C(=O)O)ccc3n2C2CCCCC2)cc1
InChIInChI=1S/C49H51N7O10S/c1-4-55(53-67(63,64)44-15-9-12-36-37(44)13-8-14-42(36)54(2)3)45(57)28-65-34-19-16-30(17-20-34)47-51-40-24-31(18-23-43(40)56(47)33-10-6-5-7-11-33)48(60)52-41(49(61)62)25-32-27-50-39-22-21-35(26-38(32)39)66-29-46(58)59/h8-9,12-24,26-27,33,41,50,53H,4-7,10-11,25,28-29H2,1-3H3,(H,52,60)(H,58,59)(H,61,62)
InChIKeyGXTAQDHSPREORI-UHFFFAOYSA-N
XLogP6.92
TPSA225.49 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.05
LogP ≤ 56.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 142211157
(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
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
3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 22669345
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
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
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
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid
CID 22669216
2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515886
2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid
CID 23378201
3-(5-hydroxy-1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 58677416

Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid (CID 22669294) is 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid is CCN(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)COc1ccc(-c2nc3cc(C(=O)NC(Cc4c[nH]c5ccc(OCC(=O)O)cc45)C(=O)O)ccc3n2C2CCCCC2)cc1.
What is the InChIKey of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is GXTAQDHSPREORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51N7O10S/c1-4-55(53-67(63,64)44-15-9-12-36-37(44)13-8-14-42(36)54(2)3)45(57)28-65-34-19-16-30(17-20-34)47-51-40-24-31(18-23-43(40)56(47)33-10-6-5-7-11-33)48(60)52-41(49(61)62)25-32-27-50-39-22-21-35(26-38(32)39)66-29-46(58)59/h8-9,12-24,26-27,33,41,50,53H,4-7,10-11,25,28-29H2,1-3H3,(H,52,60)(H,58,59)(H,61,62).
What are the key properties of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 930.05 g/mol, XLogP of 6.92, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22669294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).