7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

C33H37N5O5 — CID 44529066

IUPAC7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(=O)Cc3cccnc3)CCc3ccccc3)oc12
InChIInChI=1S/C33H37N5O5/c1-22(2)17-27(37-33(41)29-19-25-12-7-13-28(42-3)31(25)43-29)32(40)36-26(15-14-23-9-5-4-6-10-23)21-35-38-30(39)18-24-11-8-16-34-20-24/h4-13,16,19-22,26-27H,14-15,17-18H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b35-21+/t26-,27-/m0/s1
InChIKeyYEZYMQKUDJDFBG-MQQVZEMLSA-N
MW583.69 g/mol
LogP4.44
Rot. Bonds14

About 7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 44529066) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is 7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID44529066
Molecular FormulaC33H37N5O5
Molecular Weight583.69 g/mol
Exact Mass583.28
IUPAC Name7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(=O)Cc3cccnc3)CCc3ccccc3)oc12
InChIInChI=1S/C33H37N5O5/c1-22(2)17-27(37-33(41)29-19-25-12-7-13-28(42-3)31(25)43-29)32(40)36-26(15-14-23-9-5-4-6-10-23)21-35-38-30(39)18-24-11-8-16-34-20-24/h4-13,16,19-22,26-27H,14-15,17-18H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b35-21+/t26-,27-/m0/s1
InChIKeyYEZYMQKUDJDFBG-MQQVZEMLSA-N
XLogP4.44
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (CID 44529066) is 7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(=O)Cc3cccnc3)CCc3ccccc3)oc12.
What is the InChIKey of 7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is YEZYMQKUDJDFBG-MQQVZEMLSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-22(2)17-27(37-33(41)29-19-25-12-7-13-28(42-3)31(25)43-29)32(40)36-26(15-14-23-9-5-4-6-10-23)21-35-38-30(39)18-24-11-8-16-34-20-24/h4-13,16,19-22,26-27H,14-15,17-18H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b35-21+/t26-,27-/m0/s1.
What are the key properties of 7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 4.44, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-4-phenyl-1-[(2-pyridin-3-ylacetyl)hydrazinylidene]butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 44529066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).