(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid

C33H45F3N2O7 — CID 139443342

IUPAC(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)O[C@@H](C)C(F)(F)F)[C@H]1c1cccnc1OC(C)C
InChIInChI=1S/C33H45F3N2O7/c1-18(2)44-28-22(12-11-15-37-28)25-27(43-17-20-16-21(31(4,5)6)13-14-23(20)42-10)24(32(7,8)9)26(29(39)40)38(25)30(41)45-19(3)33(34,35)36/h11-16,18-19,24-27H,17H2,1-10H3,(H,39,40)/t19-,24+,25-,26-,27-/m0/s1
InChIKeyDQWIJFZQANNGSN-AMHVUCMBSA-N
MW638.72 g/mol
LogP7.32
Rot. Bonds9

About (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 139443342) has the molecular formula C33H45F3N2O7 and a molecular weight of 638.72 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID139443342
Molecular FormulaC33H45F3N2O7
Molecular Weight638.72 g/mol
Exact Mass638.32
IUPAC Name(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)O[C@@H](C)C(F)(F)F)[C@H]1c1cccnc1OC(C)C
InChIInChI=1S/C33H45F3N2O7/c1-18(2)44-28-22(12-11-15-37-28)25-27(43-17-20-16-21(31(4,5)6)13-14-23(20)42-10)24(32(7,8)9)26(29(39)40)38(25)30(41)45-19(3)33(34,35)36/h11-16,18-19,24-27H,17H2,1-10H3,(H,39,40)/t19-,24+,25-,26-,27-/m0/s1
InChIKeyDQWIJFZQANNGSN-AMHVUCMBSA-N
XLogP7.32
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
CID 140857695
(2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
CID 140857709
(2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
CID 140857333
(2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140857805
(2R,3S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 156529265
(2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140857964
(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 140857913
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-(2-methoxy-3-pyridinyl)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 140858176
(2R,3S,4R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 156529199
(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857362
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
CID 140857463
3-tert-butyl-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 139443369

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid (CID 139443342) is (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)O[C@@H](C)C(F)(F)F)[C@H]1c1cccnc1OC(C)C.
What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is DQWIJFZQANNGSN-AMHVUCMBSA-N. The full InChI is InChI=1S/C33H45F3N2O7/c1-18(2)44-28-22(12-11-15-37-28)25-27(43-17-20-16-21(31(4,5)6)13-14-23(20)42-10)24(32(7,8)9)26(29(39)40)38(25)30(41)45-19(3)33(34,35)36/h11-16,18-19,24-27H,17H2,1-10H3,(H,39,40)/t19-,24+,25-,26-,27-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid?
(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 638.72 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139443342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).