methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate

C35H41N11O5 — CID 134440882

IUPACmethyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)ccc2n1CCCCn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C35H41N11O5/c1-6-45-28(16-20(3)41-45)31(48)39-34-37-24-18-22(30(36)47)10-12-26(24)43(34)14-8-9-15-44-27-13-11-23(33(50)51-5)19-25(27)38-35(44)40-32(49)29-17-21(4)42-46(29)7-2/h10-13,16-19,31,48H,6-9,14-15H2,1-5H3,(H2,36,47)(H,37,39)(H,38,40,49)
InChIKeySQFHBVCYTHMYBB-UHFFFAOYSA-N
MW695.78 g/mol
LogP4.16
Rot. Bonds14

About methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate

methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate (PubChem CID 134440882) has the molecular formula C35H41N11O5 and a molecular weight of 695.78 g/mol. Its IUPAC name is methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate
PubChem CID134440882
Molecular FormulaC35H41N11O5
Molecular Weight695.78 g/mol
Exact Mass695.33
IUPAC Namemethyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)ccc2n1CCCCn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C35H41N11O5/c1-6-45-28(16-20(3)41-45)31(48)39-34-37-24-18-22(30(36)47)10-12-26(24)43(34)14-8-9-15-44-27-13-11-23(33(50)51-5)19-25(27)38-35(44)40-32(49)29-17-21(4)42-46(29)7-2/h10-13,16-19,31,48H,6-9,14-15H2,1-5H3,(H2,36,47)(H,37,39)(H,38,40,49)
InChIKeySQFHBVCYTHMYBB-UHFFFAOYSA-N
XLogP4.16
TPSA202.03 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.78
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate (CID 134440882) is methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)ccc2n1CCCCn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21.
What is the InChIKey of methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate?
The InChIKey is SQFHBVCYTHMYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N11O5/c1-6-45-28(16-20(3)41-45)31(48)39-34-37-24-18-22(30(36)47)10-12-26(24)43(34)14-8-9-15-44-27-13-11-23(33(50)51-5)19-25(27)38-35(44)40-32(49)29-17-21(4)42-46(29)7-2/h10-13,16-19,31,48H,6-9,14-15H2,1-5H3,(H2,36,47)(H,37,39)(H,38,40,49).
What are the key properties of methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate?
methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate has a molecular weight of 695.78 g/mol, XLogP of 4.16, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 134440882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).