(E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide

C32H33N5O7 — CID 177147175

IUPAC(E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide
SMILESNC(=O)C(=O)C/C=C(/NC(=O)c1cc2ccccc2o1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C32H33N5O7/c33-29(40)24(38)8-7-22(34-31(42)26-15-19-4-1-2-6-25(19)44-26)30(41)35-23-5-3-9-37(32(23)43)16-27(39)36-28-20-11-17-10-18(13-20)14-21(28)12-17/h1-7,9,15,17-18,20-21,28H,8,10-14,16H2,(H2,33,40)(H,34,42)(H,35,41)(H,36,39)/b22-7+
InChIKeyIYSZOELDDLHETG-QPJQQBGISA-N
MW599.64 g/mol
LogP2.23
Rot. Bonds10

About (E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide

(E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide (PubChem CID 177147175) has the molecular formula C32H33N5O7 and a molecular weight of 599.64 g/mol. Its IUPAC name is (E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide.

Molecular Properties

Compound Name(E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide
PubChem CID177147175
Molecular FormulaC32H33N5O7
Molecular Weight599.64 g/mol
Exact Mass599.24
IUPAC Name(E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide
SMILESNC(=O)C(=O)C/C=C(/NC(=O)c1cc2ccccc2o1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C32H33N5O7/c33-29(40)24(38)8-7-22(34-31(42)26-15-19-4-1-2-6-25(19)44-26)30(41)35-23-5-3-9-37(32(23)43)16-27(39)36-28-20-11-17-10-18(13-20)14-21(28)12-17/h1-7,9,15,17-18,20-21,28H,8,10-14,16H2,(H2,33,40)(H,34,42)(H,35,41)(H,36,39)/b22-7+
InChIKeyIYSZOELDDLHETG-QPJQQBGISA-N
XLogP2.23
TPSA182.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide?
The IUPAC name of (E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide (CID 177147175) is (E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide.
What is the SMILES notation for (E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide?
The canonical SMILES for (E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide is NC(=O)C(=O)C/C=C(/NC(=O)c1cc2ccccc2o1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.
What is the InChIKey of (E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide?
The InChIKey is IYSZOELDDLHETG-QPJQQBGISA-N. The full InChI is InChI=1S/C32H33N5O7/c33-29(40)24(38)8-7-22(34-31(42)26-15-19-4-1-2-6-25(19)44-26)30(41)35-23-5-3-9-37(32(23)43)16-27(39)36-28-20-11-17-10-18(13-20)14-21(28)12-17/h1-7,9,15,17-18,20-21,28H,8,10-14,16H2,(H2,33,40)(H,34,42)(H,35,41)(H,36,39)/b22-7+.
What are the key properties of (E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide?
(E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide has a molecular weight of 599.64 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide is sourced from PubChem (CID 177147175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).