N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide

C35H46N6O2 — CID 4155611

IUPACN-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide
SMILESO=C(NCCCc1nc2ccc(Cc3ccc4nc(CCCNC(=O)C5CCCCC5)[nH]c4c3)cc2[nH]1)C1CCCCC1
InChIInChI=1S/C35H46N6O2/c42-34(26-9-3-1-4-10-26)36-19-7-13-32-38-28-17-15-24(22-30(28)40-32)21-25-16-18-29-31(23-25)41-33(39-29)14-8-20-37-35(43)27-11-5-2-6-12-27/h15-18,22-23,26-27H,1-14,19-21H2,(H,36,42)(H,37,43)(H,38,40)(H,39,41)
InChIKeyRBQMYRUMBJASEJ-UHFFFAOYSA-N
MW582.79 g/mol
LogP6.29
Rot. Bonds12

About N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide

N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide (PubChem CID 4155611) has the molecular formula C35H46N6O2 and a molecular weight of 582.79 g/mol. Its IUPAC name is N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide
PubChem CID4155611
Molecular FormulaC35H46N6O2
Molecular Weight582.79 g/mol
Exact Mass582.37
IUPAC NameN-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide
SMILESO=C(NCCCc1nc2ccc(Cc3ccc4nc(CCCNC(=O)C5CCCCC5)[nH]c4c3)cc2[nH]1)C1CCCCC1
InChIInChI=1S/C35H46N6O2/c42-34(26-9-3-1-4-10-26)36-19-7-13-32-38-28-17-15-24(22-30(28)40-32)21-25-16-18-29-31(23-25)41-33(39-29)14-8-20-37-35(43)27-11-5-2-6-12-27/h15-18,22-23,26-27H,1-14,19-21H2,(H,36,42)(H,37,43)(H,38,40)(H,39,41)
InChIKeyRBQMYRUMBJASEJ-UHFFFAOYSA-N
XLogP6.29
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide (CID 4155611) is N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide is O=C(NCCCc1nc2ccc(Cc3ccc4nc(CCCNC(=O)C5CCCCC5)[nH]c4c3)cc2[nH]1)C1CCCCC1.
What is the InChIKey of N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide?
The InChIKey is RBQMYRUMBJASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O2/c42-34(26-9-3-1-4-10-26)36-19-7-13-32-38-28-17-15-24(22-30(28)40-32)21-25-16-18-29-31(23-25)41-33(39-29)14-8-20-37-35(43)27-11-5-2-6-12-27/h15-18,22-23,26-27H,1-14,19-21H2,(H,36,42)(H,37,43)(H,38,40)(H,39,41).
What are the key properties of N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide?
N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide has a molecular weight of 582.79 g/mol, XLogP of 6.29, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[[2-[3-(cyclohexanecarbonylamino)propyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 4155611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).