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

C48H53N7O5S — CID 142211146

IUPAC2-[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
SMILESC=CNc1ccc(OCC(=O)O)cc1CCCNC(=O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCNSc3cccc4c(N(C)C)cccc34)cc1)n2C1CCCCC1
InChIInChI=1S/C48H53N7O5S/c1-4-49-40-24-23-37(60-31-45(56)57)29-34(40)11-10-26-50-48(59)35-22-25-43-41(30-35)53-46(55(43)36-12-6-5-7-13-36)32-18-20-33(21-19-32)47(58)51-27-28-52-61-44-17-9-14-38-39(44)15-8-16-42(38)54(2)3/h4,8-9,14-25,29-30,36,49,52H,1,5-7,10-13,26-28,31H2,2-3H3,(H,50,59)(H,51,58)(H,56,57)
InChIKeyVZOBVEGGSJUEHA-UHFFFAOYSA-N
MW840.06 g/mol
LogP8.84
Rot. Bonds19

About 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

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 (PubChem CID 142211146) has the molecular formula C48H53N7O5S and a molecular weight of 840.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID142211146
Molecular FormulaC48H53N7O5S
Molecular Weight840.06 g/mol
Exact Mass839.38
IUPAC Name2-[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
SMILESC=CNc1ccc(OCC(=O)O)cc1CCCNC(=O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCNSc3cccc4c(N(C)C)cccc34)cc1)n2C1CCCCC1
InChIInChI=1S/C48H53N7O5S/c1-4-49-40-24-23-37(60-31-45(56)57)29-34(40)11-10-26-50-48(59)35-22-25-43-41(30-35)53-46(55(43)36-12-6-5-7-13-36)32-18-20-33(21-19-32)47(58)51-27-28-52-61-44-17-9-14-38-39(44)15-8-16-42(38)54(2)3/h4,8-9,14-25,29-30,36,49,52H,1,5-7,10-13,26-28,31H2,2-3H3,(H,50,59)(H,51,58)(H,56,57)
InChIKeyVZOBVEGGSJUEHA-UHFFFAOYSA-N
XLogP8.84
TPSA149.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.06
LogP ≤ 58.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CNc1ccc(OCC(=O)O)cc1CCCNC(=O)c1ccc2c(c1)nc(-c1ccc(C(=O)NCCNSc3cccc4c(N(C)C)cccc34)cc1)n2C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is VZOBVEGGSJUEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N7O5S/c1-4-49-40-24-23-37(60-31-45(56)57)29-34(40)11-10-26-50-48(59)35-22-25-43-41(30-35)53-46(55(43)36-12-6-5-7-13-36)32-18-20-33(21-19-32)47(58)51-27-28-52-61-44-17-9-14-38-39(44)15-8-16-42(38)54(2)3/h4,8-9,14-25,29-30,36,49,52H,1,5-7,10-13,26-28,31H2,2-3H3,(H,50,59)(H,51,58)(H,56,57).
What are the key properties of 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?
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 has a molecular weight of 840.06 g/mol, XLogP of 8.84, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142211146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).