tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C38H47F3N4O8S — CID 126673457

IUPACtert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(N(C)C(=O)C/N=C(\Nc2ccc(F)cc2)C(S)c2c(F)cc(OCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2F)cc1OC
InChIInChI=1S/C38H47F3N4O8S/c1-37(2,3)52-35(47)45(36(48)53-38(4,5)6)17-10-18-51-26-20-27(40)32(28(41)21-26)33(54)34(43-24-13-11-23(39)12-14-24)42-22-31(46)44(7)25-15-16-29(49-8)30(19-25)50-9/h11-16,19-21,33,54H,10,17-18,22H2,1-9H3,(H,42,43)
InChIKeyKYQATCOZCBLLHV-UHFFFAOYSA-N
MW776.88 g/mol
LogP8.21
Rot. Bonds13

About tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 126673457) has the molecular formula C38H47F3N4O8S and a molecular weight of 776.88 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID126673457
Molecular FormulaC38H47F3N4O8S
Molecular Weight776.88 g/mol
Exact Mass776.31
IUPAC Nametert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(N(C)C(=O)C/N=C(\Nc2ccc(F)cc2)C(S)c2c(F)cc(OCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2F)cc1OC
InChIInChI=1S/C38H47F3N4O8S/c1-37(2,3)52-35(47)45(36(48)53-38(4,5)6)17-10-18-51-26-20-27(40)32(28(41)21-26)33(54)34(43-24-13-11-23(39)12-14-24)42-22-31(46)44(7)25-15-16-29(49-8)30(19-25)50-9/h11-16,19-21,33,54H,10,17-18,22H2,1-9H3,(H,42,43)
InChIKeyKYQATCOZCBLLHV-UHFFFAOYSA-N
XLogP8.21
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.88
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate
CID 118576920
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)propyl-methylamino]propanamide
CID 46444904
tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126673446
tert-butyl N-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamate
CID 118576972
N-(3,4-dimethoxyphenyl)-N,3,3-trimethylbutanamide
CID 110425453
(2,6-difluorophenyl)methyl N-(3-chloro-4-fluorophenyl)-N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate
CID 118576964
ethyl 2-[2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]acetate
CID 69220603
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 2282293
methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174204
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]-N-methylcarbamate
CID 162689282
2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide
CID 118577017

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 126673457) is tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(N(C)C(=O)C/N=C(\Nc2ccc(F)cc2)C(S)c2c(F)cc(OCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2F)cc1OC.
What is the InChIKey of tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KYQATCOZCBLLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N4O8S/c1-37(2,3)52-35(47)45(36(48)53-38(4,5)6)17-10-18-51-26-20-27(40)32(28(41)21-26)33(54)34(43-24-13-11-23(39)12-14-24)42-22-31(46)44(7)25-15-16-29(49-8)30(19-25)50-9/h11-16,19-21,33,54H,10,17-18,22H2,1-9H3,(H,42,43).
What are the key properties of tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 776.88 g/mol, XLogP of 8.21, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 126673457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).