4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid

C45H54N12O5 — CID 131986568

IUPAC4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
SMILESCCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCn2c(N)nc3cc(C(N)=O)ccc32)c1C(=O)O
InChIInChI=1S/C45H54N12O5/c1-6-56-40(43(60)61)33(29(3)52-56)13-8-7-9-24-57-38(25-28(2)51-57)42(59)50-45-49-39-36(53(4)27-30-16-19-32(62-5)20-17-30)14-12-15-37(39)55(45)23-11-10-22-54-35-21-18-31(41(46)58)26-34(35)48-44(54)47/h12,14-21,25-26H,6-11,13,22-24,27H2,1-5H3,(H2,46,58)(H2,47,48)(H,60,61)(H,49,50,59)
InChIKeyCTQJDXCYLYDHAF-UHFFFAOYSA-N
MW843.01 g/mol
LogP6.59
Rot. Bonds20

About 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid

4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid (PubChem CID 131986568) has the molecular formula C45H54N12O5 and a molecular weight of 843.01 g/mol. Its IUPAC name is 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
PubChem CID131986568
Molecular FormulaC45H54N12O5
Molecular Weight843.01 g/mol
Exact Mass842.43
IUPAC Name4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
SMILESCCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCn2c(N)nc3cc(C(N)=O)ccc32)c1C(=O)O
InChIInChI=1S/C45H54N12O5/c1-6-56-40(43(60)61)33(29(3)52-56)13-8-7-9-24-57-38(25-28(2)51-57)42(59)50-45-49-39-36(53(4)27-30-16-19-32(62-5)20-17-30)14-12-15-37(39)55(45)23-11-10-22-54-35-21-18-31(41(46)58)26-34(35)48-44(54)47/h12,14-21,25-26H,6-11,13,22-24,27H2,1-5H3,(H2,46,58)(H2,47,48)(H,60,61)(H,49,50,59)
InChIKeyCTQJDXCYLYDHAF-UHFFFAOYSA-N
XLogP6.59
TPSA219.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.01
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid (CID 131986568) is 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid is CCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCn2c(N)nc3cc(C(N)=O)ccc32)c1C(=O)O.
What is the InChIKey of 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
The InChIKey is CTQJDXCYLYDHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N12O5/c1-6-56-40(43(60)61)33(29(3)52-56)13-8-7-9-24-57-38(25-28(2)51-57)42(59)50-45-49-39-36(53(4)27-30-16-19-32(62-5)20-17-30)14-12-15-37(39)55(45)23-11-10-22-54-35-21-18-31(41(46)58)26-34(35)48-44(54)47/h12,14-21,25-26H,6-11,13,22-24,27H2,1-5H3,(H2,46,58)(H2,47,48)(H,60,61)(H,49,50,59).
What are the key properties of 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?
4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid has a molecular weight of 843.01 g/mol, XLogP of 6.59, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 131986568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).