3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide

C39H37N9O4 — CID 177459304

IUPAC3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide
SMILESC/C(=N\NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C(\C)c2ccccn2)c1)c1ccccn1
InChIInChI=1S/C39H37N9O4/c1-26(32-17-9-11-19-41-32)45-47-38(51)34(21-28-13-5-3-6-14-28)43-36(49)30-23-31(25-40-24-30)37(50)44-35(22-29-15-7-4-8-16-29)39(52)48-46-27(2)33-18-10-12-20-42-33/h3-20,23-25,34-35H,21-22H2,1-2H3,(H,43,49)(H,44,50)(H,47,51)(H,48,52)/b45-26+,46-27+/t34-,35-/m0/s1
InChIKeyXVNNJEIIDNZVRL-RGPHWLNHSA-N
MW695.78 g/mol
LogP3.63
Rot. Bonds14

About 3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide

3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide (PubChem CID 177459304) has the molecular formula C39H37N9O4 and a molecular weight of 695.78 g/mol. Its IUPAC name is 3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide
PubChem CID177459304
Molecular FormulaC39H37N9O4
Molecular Weight695.78 g/mol
Exact Mass695.30
IUPAC Name3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide
SMILESC/C(=N\NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C(\C)c2ccccn2)c1)c1ccccn1
InChIInChI=1S/C39H37N9O4/c1-26(32-17-9-11-19-41-32)45-47-38(51)34(21-28-13-5-3-6-14-28)43-36(49)30-23-31(25-40-24-30)37(50)44-35(22-29-15-7-4-8-16-29)39(52)48-46-27(2)33-18-10-12-20-42-33/h3-20,23-25,34-35H,21-22H2,1-2H3,(H,43,49)(H,44,50)(H,47,51)(H,48,52)/b45-26+,46-27+/t34-,35-/m0/s1
InChIKeyXVNNJEIIDNZVRL-RGPHWLNHSA-N
XLogP3.63
TPSA179.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.78
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide with MolForge

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Related Compounds

N-[1-oxo-3-phenyl-1-(2-propan-2-ylidenehydrazinyl)propan-2-yl]naphthalene-2-carboxamide
CID 122529662
N-[1-oxo-3-phenyl-1-[2-(pyridine-4-carbonyl)hydrazinyl]propan-2-yl]pyrazine-2-carboxamide
CID 146576189
N,N'-bis(1-pyridin-2-ylethylideneamino)pentanediamide
CID 4258546
5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 175532859
3,4-dichloro-N-(1-pyridin-2-ylethylideneamino)benzamide
CID 773914
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]pyridine-3-carboxamide
CID 45371355
N-[(2S)-1-[[(E)-3-methylbut-1-enyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163197279
3-fluoro-N-(1-pyridin-2-ylethylideneamino)benzamide
CID 4180611
3,5-dimethoxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 9461008
3-bromo-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 5414676
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(pyrimidin-2-ylamino)benzamide
CID 167986727
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide?
The IUPAC name of 3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide (CID 177459304) is 3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide is C/C(=N\NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C(\C)c2ccccn2)c1)c1ccccn1.
What is the InChIKey of 3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide?
The InChIKey is XVNNJEIIDNZVRL-RGPHWLNHSA-N. The full InChI is InChI=1S/C39H37N9O4/c1-26(32-17-9-11-19-41-32)45-47-38(51)34(21-28-13-5-3-6-14-28)43-36(49)30-23-31(25-40-24-30)37(50)44-35(22-29-15-7-4-8-16-29)39(52)48-46-27(2)33-18-10-12-20-42-33/h3-20,23-25,34-35H,21-22H2,1-2H3,(H,43,49)(H,44,50)(H,47,51)(H,48,52)/b45-26+,46-27+/t34-,35-/m0/s1.
What are the key properties of 3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide?
3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide has a molecular weight of 695.78 g/mol, XLogP of 3.63, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis[(2S)-1-oxo-3-phenyl-1-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]propan-2-yl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 177459304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).