tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate

C43H47FN10O6S2 — CID 146617055

IUPACtert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate
SMILESCCCC(Sc1nnc(-c2ccncc2)n1C(O)OC(C)(C)C)C(=O)Nc1ccc(-c2cc(-c3nnc(SC(F)C(=O)Nc4ccccc4)n3C(=O)OC(C)(C)C)ccn2)cc1
InChIInChI=1S/C43H47FN10O6S2/c1-8-12-32(61-38-51-49-34(27-19-22-45-23-20-27)53(38)40(57)59-42(2,3)4)36(55)47-30-17-15-26(16-18-30)31-25-28(21-24-46-31)35-50-52-39(54(35)41(58)60-43(5,6)7)62-33(44)37(56)48-29-13-10-9-11-14-29/h9-11,13-25,32-33,40,57H,8,12H2,1-7H3,(H,47,55)(H,48,56)
InChIKeyPUGYZZOBJLOYDM-UHFFFAOYSA-N
MW883.05 g/mol
LogP8.63
Rot. Bonds15

About tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate

tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate (PubChem CID 146617055) has the molecular formula C43H47FN10O6S2 and a molecular weight of 883.05 g/mol. Its IUPAC name is tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate
PubChem CID146617055
Molecular FormulaC43H47FN10O6S2
Molecular Weight883.05 g/mol
Exact Mass882.31
IUPAC Nametert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate
SMILESCCCC(Sc1nnc(-c2ccncc2)n1C(O)OC(C)(C)C)C(=O)Nc1ccc(-c2cc(-c3nnc(SC(F)C(=O)Nc4ccccc4)n3C(=O)OC(C)(C)C)ccn2)cc1
InChIInChI=1S/C43H47FN10O6S2/c1-8-12-32(61-38-51-49-34(27-19-22-45-23-20-27)53(38)40(57)59-42(2,3)4)36(55)47-30-17-15-26(16-18-30)31-25-28(21-24-46-31)35-50-52-39(54(35)41(58)60-43(5,6)7)62-33(44)37(56)48-29-13-10-9-11-14-29/h9-11,13-25,32-33,40,57H,8,12H2,1-7H3,(H,47,55)(H,48,56)
InChIKeyPUGYZZOBJLOYDM-UHFFFAOYSA-N
XLogP8.63
TPSA201.16 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.05
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate?
The IUPAC name of tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate (CID 146617055) is tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate is CCCC(Sc1nnc(-c2ccncc2)n1C(O)OC(C)(C)C)C(=O)Nc1ccc(-c2cc(-c3nnc(SC(F)C(=O)Nc4ccccc4)n3C(=O)OC(C)(C)C)ccn2)cc1.
What is the InChIKey of tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate?
The InChIKey is PUGYZZOBJLOYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47FN10O6S2/c1-8-12-32(61-38-51-49-34(27-19-22-45-23-20-27)53(38)40(57)59-42(2,3)4)36(55)47-30-17-15-26(16-18-30)31-25-28(21-24-46-31)35-50-52-39(54(35)41(58)60-43(5,6)7)62-33(44)37(56)48-29-13-10-9-11-14-29/h9-11,13-25,32-33,40,57H,8,12H2,1-7H3,(H,47,55)(H,48,56).
What are the key properties of tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate?
tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate has a molecular weight of 883.05 g/mol, XLogP of 8.63, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-[2-[4-[2-[[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoylamino]phenyl]-4-pyridinyl]-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 146617055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).