(2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid

C29H36F3N3O5 — CID 140859199

IUPAC(2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H36F3N3O5/c1-28(2,3)21-22(33-15-18-14-19(29(30,31)32)16-34-25(18)39-4)23(17-10-6-5-7-11-17)35(24(21)27(37)38)26(36)20-12-8-9-13-40-20/h5-7,10-11,14,16,20-24,33H,8-9,12-13,15H2,1-4H3,(H,37,38)/t20-,21+,22+,23+,24+/m0/s1
InChIKeyMNCDNGFWQGABOA-ODTAKUCXSA-N
MW563.62 g/mol
LogP4.84
Rot. Bonds7

About (2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid

(2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140859199) has the molecular formula C29H36F3N3O5 and a molecular weight of 563.62 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140859199
Molecular FormulaC29H36F3N3O5
Molecular Weight563.62 g/mol
Exact Mass563.26
IUPAC Name(2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H36F3N3O5/c1-28(2,3)21-22(33-15-18-14-19(29(30,31)32)16-34-25(18)39-4)23(17-10-6-5-7-11-17)35(24(21)27(37)38)26(36)20-12-8-9-13-40-20/h5-7,10-11,14,16,20-24,33H,8-9,12-13,15H2,1-4H3,(H,37,38)/t20-,21+,22+,23+,24+/m0/s1
InChIKeyMNCDNGFWQGABOA-ODTAKUCXSA-N
XLogP4.84
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 140859199) is (2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is MNCDNGFWQGABOA-ODTAKUCXSA-N. The full InChI is InChI=1S/C29H36F3N3O5/c1-28(2,3)21-22(33-15-18-14-19(29(30,31)32)16-34-25(18)39-4)23(17-10-6-5-7-11-17)35(24(21)27(37)38)26(36)20-12-8-9-13-40-20/h5-7,10-11,14,16,20-24,33H,8-9,12-13,15H2,1-4H3,(H,37,38)/t20-,21+,22+,23+,24+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
(2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 563.62 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).