tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate

C37H42BrF2N3O7 — CID 122623430

IUPACtert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c(-c4ccc(F)c(F)c4)c3)cc2Br)C1
InChIInChI=1S/C37H42BrF2N3O7/c1-36(2,3)49-34(45)42-15-13-25(20-42)47-31-11-8-23(17-27(31)22-7-10-29(39)30(40)18-22)33(44)41-24-9-12-32(28(38)19-24)48-26-14-16-43(21-26)35(46)50-37(4,5)6/h7-12,17-19,25-26H,13-16,20-21H2,1-6H3,(H,41,44)/t25-,26-/m0/s1
InChIKeyXPDOTFFXJDPUGY-UIOOFZCWSA-N
MW758.66 g/mol
LogP8.42
Rot. Bonds7

About tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 122623430) has the molecular formula C37H42BrF2N3O7 and a molecular weight of 758.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID122623430
Molecular FormulaC37H42BrF2N3O7
Molecular Weight758.66 g/mol
Exact Mass757.22
IUPAC Nametert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c(-c4ccc(F)c(F)c4)c3)cc2Br)C1
InChIInChI=1S/C37H42BrF2N3O7/c1-36(2,3)49-34(45)42-15-13-25(20-42)47-31-11-8-23(17-27(31)22-7-10-29(39)30(40)18-22)33(44)41-24-9-12-32(28(38)19-24)48-26-14-16-43(21-26)35(46)50-37(4,5)6/h7-12,17-19,25-26H,13-16,20-21H2,1-6H3,(H,41,44)/t25-,26-/m0/s1
InChIKeyXPDOTFFXJDPUGY-UIOOFZCWSA-N
XLogP8.42
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.66
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid
CID 122623355
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid
CID 122634516
tert-butyl 3-[2-bromo-4-(phenacylamino)phenoxy]pyrrolidine-1-carboxylate
CID 122634579
3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 134391691
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634556
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634551
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155545471
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155562257
tert-butyl 3-[2-fluoro-4-(furan-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 168526679
N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 122623155

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate (CID 122623430) is tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(NC(=O)c3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c(-c4ccc(F)c(F)c4)c3)cc2Br)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is XPDOTFFXJDPUGY-UIOOFZCWSA-N. The full InChI is InChI=1S/C37H42BrF2N3O7/c1-36(2,3)49-34(45)42-15-13-25(20-42)47-31-11-8-23(17-27(31)22-7-10-29(39)30(40)18-22)33(44)41-24-9-12-32(28(38)19-24)48-26-14-16-43(21-26)35(46)50-37(4,5)6/h7-12,17-19,25-26H,13-16,20-21H2,1-6H3,(H,41,44)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 758.66 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122623430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).