(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

C32H44FN3O5 — CID 140859039

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1nc(C(C)(C)C)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1F
InChIInChI=1S/C32H44FN3O5/c1-31(2,3)23-16-15-19(28(35-23)40-7)18-34-25-24(32(4,5)6)27(30(38)39)36(29(37)22-14-10-11-17-41-22)26(25)20-12-8-9-13-21(20)33/h8-9,12-13,15-16,22,24-27,34H,10-11,14,17-18H2,1-7H3,(H,38,39)/t22-,24-,25-,26-,27-/m0/s1
InChIKeyXYUUPXQCYOJEIM-KGRAHGMMSA-N
MW569.72 g/mol
LogP5.25
Rot. Bonds7

About (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140859039) has the molecular formula C32H44FN3O5 and a molecular weight of 569.72 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID140859039
Molecular FormulaC32H44FN3O5
Molecular Weight569.72 g/mol
Exact Mass569.33
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1nc(C(C)(C)C)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1F
InChIInChI=1S/C32H44FN3O5/c1-31(2,3)23-16-15-19(28(35-23)40-7)18-34-25-24(32(4,5)6)27(30(38)39)36(29(37)22-14-10-11-17-41-22)26(25)20-12-8-9-13-21(20)33/h8-9,12-13,15-16,22,24-27,34H,10-11,14,17-18H2,1-7H3,(H,38,39)/t22-,24-,25-,26-,27-/m0/s1
InChIKeyXYUUPXQCYOJEIM-KGRAHGMMSA-N
XLogP5.25
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140859039) is (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1nc(C(C)(C)C)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1F.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XYUUPXQCYOJEIM-KGRAHGMMSA-N. The full InChI is InChI=1S/C32H44FN3O5/c1-31(2,3)23-16-15-19(28(35-23)40-7)18-34-25-24(32(4,5)6)27(30(38)39)36(29(37)22-14-10-11-17-41-22)26(25)20-12-8-9-13-21(20)33/h8-9,12-13,15-16,22,24-27,34H,10-11,14,17-18H2,1-7H3,(H,38,39)/t22-,24-,25-,26-,27-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 569.72 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).