(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide

C28H37N5O4 — CID 166040424

IUPAC(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
SMILESCOC(C)(C)CNC(=O)C(c1cccnc1)N(C(=O)[C@H]1C[C@@H](O)CN1C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H37N5O4/c1-27(2,3)20-9-11-21(12-10-20)33(26(36)23-14-22(34)16-32(23)18-29)24(19-8-7-13-30-15-19)25(35)31-17-28(4,5)37-6/h7-13,15,22-24,34H,14,16-17H2,1-6H3,(H,31,35)/t22-,23-,24?/m1/s1
InChIKeyYDDJVHUXRIOUTC-YOQGVNIDSA-N
MW507.64 g/mol
LogP2.91
Rot. Bonds8

About (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (PubChem CID 166040424) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
PubChem CID166040424
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
SMILESCOC(C)(C)CNC(=O)C(c1cccnc1)N(C(=O)[C@H]1C[C@@H](O)CN1C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H37N5O4/c1-27(2,3)20-9-11-21(12-10-20)33(26(36)23-14-22(34)16-32(23)18-29)24(19-8-7-13-30-15-19)25(35)31-17-28(4,5)37-6/h7-13,15,22-24,34H,14,16-17H2,1-6H3,(H,31,35)/t22-,23-,24?/m1/s1
InChIKeyYDDJVHUXRIOUTC-YOQGVNIDSA-N
XLogP2.91
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (CID 166040424) is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is COC(C)(C)CNC(=O)C(c1cccnc1)N(C(=O)[C@H]1C[C@@H](O)CN1C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?
The InChIKey is YDDJVHUXRIOUTC-YOQGVNIDSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-27(2,3)20-9-11-21(12-10-20)33(26(36)23-14-22(34)16-32(23)18-29)24(19-8-7-13-30-15-19)25(35)31-17-28(4,5)37-6/h7-13,15,22-24,34H,14,16-17H2,1-6H3,(H,31,35)/t22-,23-,24?/m1/s1.
What are the key properties of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).