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

C34H45ClFN4O8PS — CID 67544669

IUPACtert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OCC(COP(=O)(OC(C)(C)C)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3Cl)s2)cc1C#N
InChIInChI=1S/C34H45ClFN4O8PS/c1-20(2)45-27-13-12-21(14-22(27)17-37)29-39-40-30(50-29)24-15-26(36)28(16-25(24)35)43-18-23(38-31(41)46-32(3,4)5)19-44-49(42,47-33(6,7)8)48-34(9,10)11/h12-16,20,23H,18-19H2,1-11H3,(H,38,41)
InChIKeyPKZPKQNSZLFWRR-UHFFFAOYSA-N
MW755.25 g/mol
LogP9.35
Rot. Bonds13

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

tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate (PubChem CID 67544669) has the molecular formula C34H45ClFN4O8PS and a molecular weight of 755.25 g/mol. Its IUPAC name is tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate
PubChem CID67544669
Molecular FormulaC34H45ClFN4O8PS
Molecular Weight755.25 g/mol
Exact Mass754.24
IUPAC Nametert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OCC(COP(=O)(OC(C)(C)C)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3Cl)s2)cc1C#N
InChIInChI=1S/C34H45ClFN4O8PS/c1-20(2)45-27-13-12-21(14-22(27)17-37)29-39-40-30(50-29)24-15-26(36)28(16-25(24)35)43-18-23(38-31(41)46-32(3,4)5)19-44-49(42,47-33(6,7)8)48-34(9,10)11/h12-16,20,23H,18-19H2,1-11H3,(H,38,41)
InChIKeyPKZPKQNSZLFWRR-UHFFFAOYSA-N
XLogP9.35
TPSA151.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.25
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate (CID 67544669) is tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OCC(COP(=O)(OC(C)(C)C)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3Cl)s2)cc1C#N.
What is the InChIKey of tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate?
The InChIKey is PKZPKQNSZLFWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClFN4O8PS/c1-20(2)45-27-13-12-21(14-22(27)17-37)29-39-40-30(50-29)24-15-26(36)28(16-25(24)35)43-18-23(38-31(41)46-32(3,4)5)19-44-49(42,47-33(6,7)8)48-34(9,10)11/h12-16,20,23H,18-19H2,1-11H3,(H,38,41).
What are the key properties of tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate?
tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate has a molecular weight of 755.25 g/mol, XLogP of 9.35, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-2-yl]carbamate is sourced from PubChem (CID 67544669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).