methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate

C32H47N5O4 — CID 59695366

IUPACmethyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)o1
InChIInChI=1S/C32H47N5O4/c1-23(2)14-20-36(21-15-24(3)4)30(38)25-10-11-26-27(22-25)37(19-9-18-35-16-7-6-8-17-35)32(33-26)34-29-13-12-28(41-29)31(39)40-5/h10-13,22-24H,6-9,14-21H2,1-5H3,(H,33,34)
InChIKeySQVDVWWKZBAFNW-UHFFFAOYSA-N
MW565.76 g/mol
LogP6.57
Rot. Bonds14

About methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate

methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate (PubChem CID 59695366) has the molecular formula C32H47N5O4 and a molecular weight of 565.76 g/mol. Its IUPAC name is methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
PubChem CID59695366
Molecular FormulaC32H47N5O4
Molecular Weight565.76 g/mol
Exact Mass565.36
IUPAC Namemethyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)o1
InChIInChI=1S/C32H47N5O4/c1-23(2)14-20-36(21-15-24(3)4)30(38)25-10-11-26-27(22-25)37(19-9-18-35-16-7-6-8-17-35)32(33-26)34-29-13-12-28(41-29)31(39)40-5/h10-13,22-24H,6-9,14-21H2,1-5H3,(H,33,34)
InChIKeySQVDVWWKZBAFNW-UHFFFAOYSA-N
XLogP6.57
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate?
The IUPAC name of methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate (CID 59695366) is methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate is COC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)o1.
What is the InChIKey of methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate?
The InChIKey is SQVDVWWKZBAFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O4/c1-23(2)14-20-36(21-15-24(3)4)30(38)25-10-11-26-27(22-25)37(19-9-18-35-16-7-6-8-17-35)32(33-26)34-29-13-12-28(41-29)31(39)40-5/h10-13,22-24H,6-9,14-21H2,1-5H3,(H,33,34).
What are the key properties of methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate?
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate has a molecular weight of 565.76 g/mol, XLogP of 6.57, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate is sourced from PubChem (CID 59695366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).