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

C32H39F3N2O6 — CID 140858634

IUPAC(2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(F)(F)F)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1cccc2c1OCC2
InChIInChI=1S/C32H39F3N2O6/c1-31(2,3)24-25(36-17-19-11-12-20(32(33,34)35)16-23(19)41-4)26(21-9-7-8-18-13-15-43-28(18)21)37(27(24)30(39)40)29(38)22-10-5-6-14-42-22/h7-9,11-12,16,22,24-27,36H,5-6,10,13-15,17H2,1-4H3,(H,39,40)/t22-,24-,25-,26-,27-/m0/s1
InChIKeyRSGHMRHWPYCZRP-KGRAHGMMSA-N
MW604.67 g/mol
LogP5.38
Rot. Bonds7

About (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]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-4-(trifluoromethyl)phenyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140858634) has the molecular formula C32H39F3N2O6 and a molecular weight of 604.67 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]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-4-(trifluoromethyl)phenyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID140858634
Molecular FormulaC32H39F3N2O6
Molecular Weight604.67 g/mol
Exact Mass604.28
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(F)(F)F)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1cccc2c1OCC2
InChIInChI=1S/C32H39F3N2O6/c1-31(2,3)24-25(36-17-19-11-12-20(32(33,34)35)16-23(19)41-4)26(21-9-7-8-18-13-15-43-28(18)21)37(27(24)30(39)40)29(38)22-10-5-6-14-42-22/h7-9,11-12,16,22,24-27,36H,5-6,10,13-15,17H2,1-4H3,(H,39,40)/t22-,24-,25-,26-,27-/m0/s1
InChIKeyRSGHMRHWPYCZRP-KGRAHGMMSA-N
XLogP5.38
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid
CID 140859097
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858498
(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
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140858683
(2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140859297
(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858423
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140859184
(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140858583
(2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140859279
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
CID 140859006
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-cyclopropylphenyl)-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140858019

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-4-(trifluoromethyl)phenyl]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-4-(trifluoromethyl)phenyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140858634) is (2S,3S,4S,5S)-3-tert-butyl-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]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-4-(trifluoromethyl)phenyl]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-4-(trifluoromethyl)phenyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1cc(C(F)(F)F)ccc1CN[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-4-(trifluoromethyl)phenyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RSGHMRHWPYCZRP-KGRAHGMMSA-N. The full InChI is InChI=1S/C32H39F3N2O6/c1-31(2,3)24-25(36-17-19-11-12-20(32(33,34)35)16-23(19)41-4)26(21-9-7-8-18-13-15-43-28(18)21)37(27(24)30(39)40)29(38)22-10-5-6-14-42-22/h7-9,11-12,16,22,24-27,36H,5-6,10,13-15,17H2,1-4H3,(H,39,40)/t22-,24-,25-,26-,27-/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-4-(trifluoromethyl)phenyl]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-4-(trifluoromethyl)phenyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 604.67 g/mol, XLogP of 5.38, 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-5-(2,3-dihydro-1-benzofuran-7-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).