5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

C29H31N5O7 — CID 167286653

IUPAC5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
SMILESNC(=O)C(=O)CCC(NC(=O)c1cc2ccccc2o1)C(=O)Nc1cccn(CC(=O)NC2CC3CCC2C3)c1=O
InChIInChI=1S/C29H31N5O7/c30-26(37)22(35)10-9-19(32-28(39)24-14-18-4-1-2-6-23(18)41-24)27(38)33-20-5-3-11-34(29(20)40)15-25(36)31-21-13-16-7-8-17(21)12-16/h1-6,11,14,16-17,19,21H,7-10,12-13,15H2,(H2,30,37)(H,31,36)(H,32,39)(H,33,38)
InChIKeyWIOSLVHWKJBJEQ-UHFFFAOYSA-N
MW561.60 g/mol
LogP1.47
Rot. Bonds11

About 5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (PubChem CID 167286653) has the molecular formula C29H31N5O7 and a molecular weight of 561.60 g/mol. Its IUPAC name is 5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.

Molecular Properties

Compound Name5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
PubChem CID167286653
Molecular FormulaC29H31N5O7
Molecular Weight561.60 g/mol
Exact Mass561.22
IUPAC Name5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
SMILESNC(=O)C(=O)CCC(NC(=O)c1cc2ccccc2o1)C(=O)Nc1cccn(CC(=O)NC2CC3CCC2C3)c1=O
InChIInChI=1S/C29H31N5O7/c30-26(37)22(35)10-9-19(32-28(39)24-14-18-4-1-2-6-23(18)41-24)27(38)33-20-5-3-11-34(29(20)40)15-25(36)31-21-13-16-7-8-17(21)12-16/h1-6,11,14,16-17,19,21H,7-10,12-13,15H2,(H2,30,37)(H,31,36)(H,32,39)(H,33,38)
InChIKeyWIOSLVHWKJBJEQ-UHFFFAOYSA-N
XLogP1.47
TPSA182.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The IUPAC name of 5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (CID 167286653) is 5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.
What is the SMILES notation for 5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The canonical SMILES for 5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is NC(=O)C(=O)CCC(NC(=O)c1cc2ccccc2o1)C(=O)Nc1cccn(CC(=O)NC2CC3CCC2C3)c1=O.
What is the InChIKey of 5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
The InChIKey is WIOSLVHWKJBJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O7/c30-26(37)22(35)10-9-19(32-28(39)24-14-18-4-1-2-6-23(18)41-24)27(38)33-20-5-3-11-34(29(20)40)15-25(36)31-21-13-16-7-8-17(21)12-16/h1-6,11,14,16-17,19,21H,7-10,12-13,15H2,(H2,30,37)(H,31,36)(H,32,39)(H,33,38).
What are the key properties of 5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?
5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide has a molecular weight of 561.60 g/mol, XLogP of 1.47, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-carbonylamino)-N'-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is sourced from PubChem (CID 167286653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).