tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate

C38H49FN2O6 — CID 121354483

IUPACtert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(N(C)C[C@H]3CCCO3)c2)c1F
InChIInChI=1S/C38H49FN2O6/c1-25(40-36(43)47-38(5,6)7)31-15-11-16-32(35(31)39)28-19-26(20-29(21-28)41(8)23-30-14-12-18-44-30)24-45-33-17-10-9-13-27(33)22-34(42)46-37(2,3)4/h9-11,13,15-17,19-21,25,30H,12,14,18,22-24H2,1-8H3,(H,40,43)/t25-,30-/m1/s1
InChIKeySXIQFPZOVBXCRE-FYBSXPHGSA-N
MW648.82 g/mol
LogP8.16
Rot. Bonds11

About tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate

tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate (PubChem CID 121354483) has the molecular formula C38H49FN2O6 and a molecular weight of 648.82 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate
PubChem CID121354483
Molecular FormulaC38H49FN2O6
Molecular Weight648.82 g/mol
Exact Mass648.36
IUPAC Nametert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(N(C)C[C@H]3CCCO3)c2)c1F
InChIInChI=1S/C38H49FN2O6/c1-25(40-36(43)47-38(5,6)7)31-15-11-16-32(35(31)39)28-19-26(20-29(21-28)41(8)23-30-14-12-18-44-30)24-45-33-17-10-9-13-27(33)22-34(42)46-37(2,3)4/h9-11,13,15-17,19-21,25,30H,12,14,18,22-24H2,1-8H3,(H,40,43)/t25-,30-/m1/s1
InChIKeySXIQFPZOVBXCRE-FYBSXPHGSA-N
XLogP8.16
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.82
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate with MolForge

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Related Compounds

tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate
CID 123185835
tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate
CID 123488608
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347404
tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate
CID 144778107
tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate
CID 144778237
methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524608
tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 144778282
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid
CID 121347490
methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 121347575
tert-butyl N-[1-[methyl(oxolan-2-ylmethyl)amino]-1-oxopropan-2-yl]carbamate
CID 61436416
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid
CID 144778292
tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane
CID 145093484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate?
The IUPAC name of tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate (CID 121354483) is tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate is C[C@@H](NC(=O)OC(C)(C)C)c1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(N(C)C[C@H]3CCCO3)c2)c1F.
What is the InChIKey of tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate?
The InChIKey is SXIQFPZOVBXCRE-FYBSXPHGSA-N. The full InChI is InChI=1S/C38H49FN2O6/c1-25(40-36(43)47-38(5,6)7)31-15-11-16-32(35(31)39)28-19-26(20-29(21-28)41(8)23-30-14-12-18-44-30)24-45-33-17-10-9-13-27(33)22-34(42)46-37(2,3)4/h9-11,13,15-17,19-21,25,30H,12,14,18,22-24H2,1-8H3,(H,40,43)/t25-,30-/m1/s1.
What are the key properties of tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate?
tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate has a molecular weight of 648.82 g/mol, XLogP of 8.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 121354483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).