4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid

C45H54N12O5 — CID 131986566

IUPAC4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCOc1ccc(CN(C)c2cccc3c2nc(NC(=O)c2cc(C)nn2CCCCCC(C)c2c(C(=O)O)n[nH]c2C)n3CCCCn2c(N)nc3cc(C(N)=O)ccc32)cc1
InChIInChI=1S/C45H54N12O5/c1-27(38-29(3)51-52-40(38)43(60)61)12-7-6-8-23-57-37(24-28(2)53-57)42(59)50-45-49-39-35(54(4)26-30-15-18-32(62-5)19-16-30)13-11-14-36(39)56(45)22-10-9-21-55-34-20-17-31(41(46)58)25-33(34)48-44(55)47/h11,13-20,24-25,27H,6-10,12,21-23,26H2,1-5H3,(H2,46,58)(H2,47,48)(H,51,52)(H,60,61)(H,49,50,59)
InChIKeyXBGVXCVIIZAGDP-UHFFFAOYSA-N
MW843.01 g/mol
LogP7.04
Rot. Bonds20

About 4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid

4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 131986566) has the molecular formula C45H54N12O5 and a molecular weight of 843.01 g/mol. Its IUPAC name is 4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID131986566
Molecular FormulaC45H54N12O5
Molecular Weight843.01 g/mol
Exact Mass842.43
IUPAC Name4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCOc1ccc(CN(C)c2cccc3c2nc(NC(=O)c2cc(C)nn2CCCCCC(C)c2c(C(=O)O)n[nH]c2C)n3CCCCn2c(N)nc3cc(C(N)=O)ccc32)cc1
InChIInChI=1S/C45H54N12O5/c1-27(38-29(3)51-52-40(38)43(60)61)12-7-6-8-23-57-37(24-28(2)53-57)42(59)50-45-49-39-35(54(4)26-30-15-18-32(62-5)19-16-30)13-11-14-36(39)56(45)22-10-9-21-55-34-20-17-31(41(46)58)25-33(34)48-44(55)47/h11,13-20,24-25,27H,6-10,12,21-23,26H2,1-5H3,(H2,46,58)(H2,47,48)(H,51,52)(H,60,61)(H,49,50,59)
InChIKeyXBGVXCVIIZAGDP-UHFFFAOYSA-N
XLogP7.04
TPSA230.12 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.01
LogP ≤ 57.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid (CID 131986566) is 4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid is COc1ccc(CN(C)c2cccc3c2nc(NC(=O)c2cc(C)nn2CCCCCC(C)c2c(C(=O)O)n[nH]c2C)n3CCCCn2c(N)nc3cc(C(N)=O)ccc32)cc1.
What is the InChIKey of 4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is XBGVXCVIIZAGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N12O5/c1-27(38-29(3)51-52-40(38)43(60)61)12-7-6-8-23-57-37(24-28(2)53-57)42(59)50-45-49-39-35(54(4)26-30-15-18-32(62-5)19-16-30)13-11-14-36(39)56(45)22-10-9-21-55-34-20-17-31(41(46)58)25-33(34)48-44(55)47/h11,13-20,24-25,27H,6-10,12,21-23,26H2,1-5H3,(H2,46,58)(H2,47,48)(H,51,52)(H,60,61)(H,49,50,59).
What are the key properties of 4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid?
4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 843.01 g/mol, XLogP of 7.04, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 131986566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).