(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

C27H32BrF3N2O6 — CID 140857805

IUPAC(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
SMILESCOc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1ccccc1Br
InChIInChI=1S/C27H32BrF3N2O6/c1-14(2)39-25(36)33-20(17-9-7-8-10-18(17)28)22(19(26(3,4)5)21(33)24(34)35)38-13-15-11-16(27(29,30)31)12-32-23(15)37-6/h7-12,14,19-22H,13H2,1-6H3,(H,34,35)/t19-,20+,21+,22+/m1/s1
InChIKeyHAVKXVINAZMPAN-MLNNCEHLSA-N
MW617.46 g/mol
LogP6.47
Rot. Bonds7

About (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

(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 (PubChem CID 140857805) has the molecular formula C27H32BrF3N2O6 and a molecular weight of 617.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140857805
Molecular FormulaC27H32BrF3N2O6
Molecular Weight617.46 g/mol
Exact Mass616.14
IUPAC Name(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
SMILESCOc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1ccccc1Br
InChIInChI=1S/C27H32BrF3N2O6/c1-14(2)39-25(36)33-20(17-9-7-8-10-18(17)28)22(19(26(3,4)5)21(33)24(34)35)38-13-15-11-16(27(29,30)31)12-32-23(15)37-6/h7-12,14,19-22H,13H2,1-6H3,(H,34,35)/t19-,20+,21+,22+/m1/s1
InChIKeyHAVKXVINAZMPAN-MLNNCEHLSA-N
XLogP6.47
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.46
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857910
(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)-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
3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 154016144
(2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-carbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 140857363
(2S,3R,4S,5S)-3-tert-butyl-5-[2-(4-chlorophenyl)phenyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 139443359
(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,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
(2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxy-3-pyridinyl)methoxy]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140857358
(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid
CID 139443399
(2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(2-methoxyquinolin-3-yl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140857835

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1ccccc1Br.
What is the InChIKey of (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?
The InChIKey is HAVKXVINAZMPAN-MLNNCEHLSA-N. The full InChI is InChI=1S/C27H32BrF3N2O6/c1-14(2)39-25(36)33-20(17-9-7-8-10-18(17)28)22(19(26(3,4)5)21(33)24(34)35)38-13-15-11-16(27(29,30)31)12-32-23(15)37-6/h7-12,14,19-22H,13H2,1-6H3,(H,34,35)/t19-,20+,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 617.46 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140857805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).