(2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

C31H38F3N3O6 — CID 140859230

About (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140859230) has the molecular formula C31H38F3N3O6 and a molecular weight of 605.65 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 140859230
• Molecular Formula: C31H38F3N3O6
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.27
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: 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]1c1cccc2c1OCC2
• InChI: InChI=1S/C31H38F3N3O6/c1-30(2,3)22-23(35-15-18-14-19(31(32,33)34)16-36-27(18)41-4)24(20-9-7-8-17-11-13-43-26(17)20)37(25(22)29(39)40)28(38)21-10-5-6-12-42-21/h7-9,14,16,21-25,35H,5-6,10-13,15H2,1-4H3,(H,39,40)/t21-,22-,23-,24-,25-/m0/s1
• InChIKey: NOMXMNIZTPTQKG-KEOOTSPTSA-N
• XLogP: 4.77
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140859230) is (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-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]1c1cccc2c1OCC2.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is NOMXMNIZTPTQKG-KEOOTSPTSA-N. The full InChI is InChI=1S/C31H38F3N3O6/c1-30(2,3)22-23(35-15-18-14-19(31(32,33)34)16-36-27(18)41-4)24(20-9-7-8-17-11-13-43-26(17)20)37(25(22)29(39)40)28(38)21-10-5-6-12-42-21/h7-9,14,16,21-25,35H,5-6,10-13,15H2,1-4H3,(H,39,40)/t21-,22-,23-,24-,25-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 605.65 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).