(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid

C32H38F3N5O4 — CID 140858278

IUPAC(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid
SMILESCO[C@H](C(=O)N1[C@H](c2cccnc2N(C)C)[C@H](Nc2cc(C(F)(F)F)cc(C)n2)[C@@H](C(C)(C)C)[C@@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C32H38F3N5O4/c1-18-16-20(32(33,34)35)17-22(37-18)38-24-23(31(2,3)4)26(30(42)43)40(25(24)21-14-11-15-36-28(21)39(5)6)29(41)27(44-7)19-12-9-8-10-13-19/h8-17,23-27H,1-7H3,(H,37,38)(H,42,43)/t23-,24-,25-,26-,27+/m1/s1
InChIKeyDVBZODLJZBPLTK-ACFIUOAZSA-N
MW613.68 g/mol
LogP5.74
Rot. Bonds8

About (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid

(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 140858278) has the molecular formula C32H38F3N5O4 and a molecular weight of 613.68 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID140858278
Molecular FormulaC32H38F3N5O4
Molecular Weight613.68 g/mol
Exact Mass613.29
IUPAC Name(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid
SMILESCO[C@H](C(=O)N1[C@H](c2cccnc2N(C)C)[C@H](Nc2cc(C(F)(F)F)cc(C)n2)[C@@H](C(C)(C)C)[C@@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C32H38F3N5O4/c1-18-16-20(32(33,34)35)17-22(37-18)38-24-23(31(2,3)4)26(30(42)43)40(25(24)21-14-11-15-36-28(21)39(5)6)29(41)27(44-7)19-12-9-8-10-13-19/h8-17,23-27H,1-7H3,(H,37,38)(H,42,43)/t23-,24-,25-,26-,27+/m1/s1
InChIKeyDVBZODLJZBPLTK-ACFIUOAZSA-N
XLogP5.74
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid (CID 140858278) is (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid is CO[C@H](C(=O)N1[C@H](c2cccnc2N(C)C)[C@H](Nc2cc(C(F)(F)F)cc(C)n2)[C@@H](C(C)(C)C)[C@@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is DVBZODLJZBPLTK-ACFIUOAZSA-N. The full InChI is InChI=1S/C32H38F3N5O4/c1-18-16-20(32(33,34)35)17-22(37-18)38-24-23(31(2,3)4)26(30(42)43)40(25(24)21-14-11-15-36-28(21)39(5)6)29(41)27(44-7)19-12-9-8-10-13-19/h8-17,23-27H,1-7H3,(H,37,38)(H,42,43)/t23-,24-,25-,26-,27+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid?
(2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 613.68 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).