ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate

C46H57N11O7 — CID 131986576

IUPACethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNc2ccc(C(N)=O)cc2[N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C46H57N11O7/c1-7-55-42(45(60)64-8-2)35(31(4)52-55)15-10-9-12-26-56-40(27-30(3)51-56)44(59)50-46-49-41-37(53(5)29-32-18-21-34(63-6)22-19-32)16-14-17-38(41)54(46)25-13-11-24-48-36-23-20-33(43(47)58)28-39(36)57(61)62/h14,16-23,27-28,48H,7-13,15,24-26,29H2,1-6H3,(H2,47,58)(H,49,50,59)
InChIKeyHJQUKZJDUJVBPB-UHFFFAOYSA-N
MW876.03 g/mol
LogP7.45
Rot. Bonds23

About ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate

ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate (PubChem CID 131986576) has the molecular formula C46H57N11O7 and a molecular weight of 876.03 g/mol. Its IUPAC name is ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
PubChem CID131986576
Molecular FormulaC46H57N11O7
Molecular Weight876.03 g/mol
Exact Mass875.44
IUPAC Nameethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNc2ccc(C(N)=O)cc2[N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C46H57N11O7/c1-7-55-42(45(60)64-8-2)35(31(4)52-55)15-10-9-12-26-56-40(27-30(3)51-56)44(59)50-46-49-41-37(53(5)29-32-18-21-34(63-6)22-19-32)16-14-17-38(41)54(46)25-13-11-24-48-36-23-20-33(43(47)58)28-39(36)57(61)62/h14,16-23,27-28,48H,7-13,15,24-26,29H2,1-6H3,(H2,47,58)(H,49,50,59)
InChIKeyHJQUKZJDUJVBPB-UHFFFAOYSA-N
XLogP7.45
TPSA219.59 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.03
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate (CID 131986576) is ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(N(C)Cc4ccc(OC)cc4)cccc3n2CCCCNc2ccc(C(N)=O)cc2[N+](=O)[O-])c(C)nn1CC.
What is the InChIKey of ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?
The InChIKey is HJQUKZJDUJVBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N11O7/c1-7-55-42(45(60)64-8-2)35(31(4)52-55)15-10-9-12-26-56-40(27-30(3)51-56)44(59)50-46-49-41-37(53(5)29-32-18-21-34(63-6)22-19-32)16-14-17-38(41)54(46)25-13-11-24-48-36-23-20-33(43(47)58)28-39(36)57(61)62/h14,16-23,27-28,48H,7-13,15,24-26,29H2,1-6H3,(H2,47,58)(H,49,50,59).
What are the key properties of ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate?
ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate has a molecular weight of 876.03 g/mol, XLogP of 7.45, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[5-[[1-[4-(4-carbamoyl-2-nitroanilino)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 131986576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).