tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate

C33H45BrClFN3O8PS — CID 67545962

IUPACtert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](COP(=O)(OC(C)(C)C)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3Cl)s2)cc1Br
InChIInChI=1S/C33H45BrClFN3O8PS/c1-19(2)44-26-13-12-20(14-23(26)34)28-38-39-29(49-28)22-15-25(36)27(16-24(22)35)42-17-21(37-30(40)45-31(3,4)5)18-43-48(41,46-32(6,7)8)47-33(9,10)11/h12-16,19,21H,17-18H2,1-11H3,(H,37,40)/t21-/m1/s1
InChIKeyGIFBDPLJZXSDRP-OAQYLSRUSA-N
MW809.13 g/mol
LogP10.24
Rot. Bonds13

About tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate (PubChem CID 67545962) has the molecular formula C33H45BrClFN3O8PS and a molecular weight of 809.13 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate
PubChem CID67545962
Molecular FormulaC33H45BrClFN3O8PS
Molecular Weight809.13 g/mol
Exact Mass807.15
IUPAC Nametert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](COP(=O)(OC(C)(C)C)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3Cl)s2)cc1Br
InChIInChI=1S/C33H45BrClFN3O8PS/c1-19(2)44-26-13-12-20(14-23(26)34)28-38-39-29(49-28)22-15-25(36)27(16-24(22)35)42-17-21(37-30(40)45-31(3,4)5)18-43-48(41,46-32(6,7)8)47-33(9,10)11/h12-16,19,21H,17-18H2,1-11H3,(H,37,40)/t21-/m1/s1
InChIKeyGIFBDPLJZXSDRP-OAQYLSRUSA-N
XLogP10.24
TPSA127.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.13
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate (CID 67545962) is tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](COP(=O)(OC(C)(C)C)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3Cl)s2)cc1Br.
What is the InChIKey of tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate?
The InChIKey is GIFBDPLJZXSDRP-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H45BrClFN3O8PS/c1-19(2)44-26-13-12-20(14-23(26)34)28-38-39-29(49-28)22-15-25(36)27(16-24(22)35)42-17-21(37-30(40)45-31(3,4)5)18-43-48(41,46-32(6,7)8)47-33(9,10)11/h12-16,19,21H,17-18H2,1-11H3,(H,37,40)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate has a molecular weight of 809.13 g/mol, XLogP of 10.24, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-2-yl]carbamate is sourced from PubChem (CID 67545962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).