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

C49H51N7O10S — CID 23378341

IUPAC3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)COc3ccc(-c4nc5cc(C(=O)NC(Cc6c[nH]c7ccc(OCC(=O)O)cc67)C(=O)O)ccc5n4C4CCCCC4)cc3)cccc12
InChIInChI=1S/C49H51N7O10S/c1-55(2)42-12-6-11-37-36(42)10-7-13-44(37)67(63,64)52-23-22-50-45(57)28-65-34-17-14-30(15-18-34)47-53-40-24-31(16-21-43(40)56(47)33-8-4-3-5-9-33)48(60)54-41(49(61)62)25-32-27-51-39-20-19-35(26-38(32)39)66-29-46(58)59/h6-7,10-21,24,26-27,33,41,51-52H,3-5,8-9,22-23,25,28-29H2,1-2H3,(H,50,57)(H,54,60)(H,58,59)(H,61,62)
InChIKeyYHTUDSLZNMWYFC-UHFFFAOYSA-N
MW930.05 g/mol
LogP6.27
Rot. Bonds19

About 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 23378341) 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-[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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID23378341
Molecular FormulaC49H51N7O10S
Molecular Weight930.05 g/mol
Exact Mass929.34
IUPAC Name3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)COc3ccc(-c4nc5cc(C(=O)NC(Cc6c[nH]c7ccc(OCC(=O)O)cc67)C(=O)O)ccc5n4C4CCCCC4)cc3)cccc12
InChIInChI=1S/C49H51N7O10S/c1-55(2)42-12-6-11-37-36(42)10-7-13-44(37)67(63,64)52-23-22-50-45(57)28-65-34-17-14-30(15-18-34)47-53-40-24-31(16-21-43(40)56(47)33-8-4-3-5-9-33)48(60)54-41(49(61)62)25-32-27-51-39-20-19-35(26-38(32)39)66-29-46(58)59/h6-7,10-21,24,26-27,33,41,51-52H,3-5,8-9,22-23,25,28-29H2,1-2H3,(H,50,57)(H,54,60)(H,58,59)(H,61,62)
InChIKeyYHTUDSLZNMWYFC-UHFFFAOYSA-N
XLogP6.27
TPSA234.28 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500930.05
LogP ≤ 56.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid (CID 23378341) is 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[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-[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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid is CN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)COc3ccc(-c4nc5cc(C(=O)NC(Cc6c[nH]c7ccc(OCC(=O)O)cc67)C(=O)O)ccc5n4C4CCCCC4)cc3)cccc12.
What is the InChIKey of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is YHTUDSLZNMWYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51N7O10S/c1-55(2)42-12-6-11-37-36(42)10-7-13-44(37)67(63,64)52-23-22-50-45(57)28-65-34-17-14-30(15-18-34)47-53-40-24-31(16-21-43(40)56(47)33-8-4-3-5-9-33)48(60)54-41(49(61)62)25-32-27-51-39-20-19-35(26-38(32)39)66-29-46(58)59/h6-7,10-21,24,26-27,33,41,51-52H,3-5,8-9,22-23,25,28-29H2,1-2H3,(H,50,57)(H,54,60)(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-[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-[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 6.27, 19 rotatable bonds, 6 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-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23378341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).