(2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C34H33FN6O7 — CID 68955901

IUPAC(2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)[C@]3(C(C)(C)C)CCCN3C(=O)O)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C34H33FN6O7/c1-33(2,3)34(12-6-14-41(34)32(44)45)31(43)38-22-8-5-7-20(15-22)24-17-26(23-10-9-21(35)16-28(23)47-19-46-4)39-29(25(24)18-36)40-30(42)27-11-13-37-48-27/h5,7-11,13,15-17H,6,12,14,19H2,1-4H3,(H,38,43)(H,44,45)(H,39,40,42)/t34-/m0/s1
InChIKeyDMQXARIREUPUGX-UMSFTDKQSA-N
MW656.67 g/mol
LogP6.15
Rot. Bonds9

About (2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

(2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 68955901) has the molecular formula C34H33FN6O7 and a molecular weight of 656.67 g/mol. Its IUPAC name is (2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID68955901
Molecular FormulaC34H33FN6O7
Molecular Weight656.67 g/mol
Exact Mass656.24
IUPAC Name(2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)[C@]3(C(C)(C)C)CCCN3C(=O)O)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C34H33FN6O7/c1-33(2,3)34(12-6-14-41(34)32(44)45)31(43)38-22-8-5-7-20(15-22)24-17-26(23-10-9-21(35)16-28(23)47-19-46-4)39-29(25(24)18-36)40-30(42)27-11-13-37-48-27/h5,7-11,13,15-17H,6,12,14,19H2,1-4H3,(H,38,43)(H,44,45)(H,39,40,42)/t34-/m0/s1
InChIKeyDMQXARIREUPUGX-UMSFTDKQSA-N
XLogP6.15
TPSA179.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 68955901) is (2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is COCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)[C@]3(C(C)(C)C)CCCN3C(=O)O)c2)c(C#N)c(NC(=O)c2ccno2)n1.
What is the InChIKey of (2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is DMQXARIREUPUGX-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H33FN6O7/c1-33(2,3)34(12-6-14-41(34)32(44)45)31(43)38-22-8-5-7-20(15-22)24-17-26(23-10-9-21(35)16-28(23)47-19-46-4)39-29(25(24)18-36)40-30(42)27-11-13-37-48-27/h5,7-11,13,15-17H,6,12,14,19H2,1-4H3,(H,38,43)(H,44,45)(H,39,40,42)/t34-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 656.67 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-2-[[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68955901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).