(2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide

C21H29N3O4 — CID 11406573

IUPAC(2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide
SMILESCC(C)c1cccc(C2=CCN(C(=O)[C@H]3NC[C@@H](O)C[C@@H]3C(=O)NO)CC2)c1
InChIInChI=1S/C21H29N3O4/c1-13(2)15-4-3-5-16(10-15)14-6-8-24(9-7-14)21(27)19-18(20(26)23-28)11-17(25)12-22-19/h3-6,10,13,17-19,22,25,28H,7-9,11-12H2,1-2H3,(H,23,26)/t17-,18-,19-/m0/s1
InChIKeyIBUHVGDAQKRRDT-FHWLQOOXSA-N
MW387.48 g/mol
LogP1.27
Rot. Bonds4

About (2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide

(2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide (PubChem CID 11406573) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide
PubChem CID11406573
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide
SMILESCC(C)c1cccc(C2=CCN(C(=O)[C@H]3NC[C@@H](O)C[C@@H]3C(=O)NO)CC2)c1
InChIInChI=1S/C21H29N3O4/c1-13(2)15-4-3-5-16(10-15)14-6-8-24(9-7-14)21(27)19-18(20(26)23-28)11-17(25)12-22-19/h3-6,10,13,17-19,22,25,28H,7-9,11-12H2,1-2H3,(H,23,26)/t17-,18-,19-/m0/s1
InChIKeyIBUHVGDAQKRRDT-FHWLQOOXSA-N
XLogP1.27
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 (2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide (CID 11406573) is (2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide is CC(C)c1cccc(C2=CCN(C(=O)[C@H]3NC[C@@H](O)C[C@@H]3C(=O)NO)CC2)c1.
What is the InChIKey of (2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide?
The InChIKey is IBUHVGDAQKRRDT-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13(2)15-4-3-5-16(10-15)14-6-8-24(9-7-14)21(27)19-18(20(26)23-28)11-17(25)12-22-19/h3-6,10,13,17-19,22,25,28H,7-9,11-12H2,1-2H3,(H,23,26)/t17-,18-,19-/m0/s1.
What are the key properties of (2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide?
(2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 1.27, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 11406573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).