(3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide

C16H23N3O4 — CID 168857382

IUPAC(3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide
SMILESCNC(=O)C(=O)[C@@H](Cc1ccc[nH]c1=O)C(CC(C)C)C(N)=O
InChIInChI=1S/C16H23N3O4/c1-9(2)7-12(14(17)21)11(13(20)16(23)18-3)8-10-5-4-6-19-15(10)22/h4-6,9,11-12H,7-8H2,1-3H3,(H2,17,21)(H,18,23)(H,19,22)/t11-,12?/m0/s1
InChIKeySZMQCOFXOMICOD-PXYINDEMSA-N
MW321.38 g/mol
LogP-0.00
Rot. Bonds8

About (3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide

(3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide (PubChem CID 168857382) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide.

Molecular Properties

Compound Name(3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide
PubChem CID168857382
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide
SMILESCNC(=O)C(=O)[C@@H](Cc1ccc[nH]c1=O)C(CC(C)C)C(N)=O
InChIInChI=1S/C16H23N3O4/c1-9(2)7-12(14(17)21)11(13(20)16(23)18-3)8-10-5-4-6-19-15(10)22/h4-6,9,11-12H,7-8H2,1-3H3,(H2,17,21)(H,18,23)(H,19,22)/t11-,12?/m0/s1
InChIKeySZMQCOFXOMICOD-PXYINDEMSA-N
XLogP-0.00
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide?
The IUPAC name of (3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide (CID 168857382) is (3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide.
What is the SMILES notation for (3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide?
The canonical SMILES for (3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide is CNC(=O)C(=O)[C@@H](Cc1ccc[nH]c1=O)C(CC(C)C)C(N)=O.
What is the InChIKey of (3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide?
The InChIKey is SZMQCOFXOMICOD-PXYINDEMSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-9(2)7-12(14(17)21)11(13(20)16(23)18-3)8-10-5-4-6-19-15(10)22/h4-6,9,11-12H,7-8H2,1-3H3,(H2,17,21)(H,18,23)(H,19,22)/t11-,12?/m0/s1.
What are the key properties of (3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide?
(3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide has a molecular weight of 321.38 g/mol, XLogP of -0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-methyl-2-(2-methylpropyl)-4-oxo-3-[(2-oxo-1H-pyridin-3-yl)methyl]pentanediamide is sourced from PubChem (CID 168857382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).