propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate

C26H31FN6O4S — CID 139305347

IUPACpropan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate
SMILESCC(C)OC(=O)C(CC(C)(C)C)(NC(=S)NC(=O)OCc1ccccc1)c1ccc(-n2cnnn2)c(F)c1
InChIInChI=1S/C26H31FN6O4S/c1-17(2)37-22(34)26(15-25(3,4)5,19-11-12-21(20(27)13-19)33-16-28-31-32-33)30-23(38)29-24(35)36-14-18-9-7-6-8-10-18/h6-13,16-17H,14-15H2,1-5H3,(H2,29,30,35,38)
InChIKeyAGOUWAXEBKDTIG-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.19
Rot. Bonds8

About propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate

propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate (PubChem CID 139305347) has the molecular formula C26H31FN6O4S and a molecular weight of 542.64 g/mol. Its IUPAC name is propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate
PubChem CID139305347
Molecular FormulaC26H31FN6O4S
Molecular Weight542.64 g/mol
Exact Mass542.21
IUPAC Namepropan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate
SMILESCC(C)OC(=O)C(CC(C)(C)C)(NC(=S)NC(=O)OCc1ccccc1)c1ccc(-n2cnnn2)c(F)c1
InChIInChI=1S/C26H31FN6O4S/c1-17(2)37-22(34)26(15-25(3,4)5,19-11-12-21(20(27)13-19)33-16-28-31-32-33)30-23(38)29-24(35)36-14-18-9-7-6-8-10-18/h6-13,16-17H,14-15H2,1-5H3,(H2,29,30,35,38)
InChIKeyAGOUWAXEBKDTIG-UHFFFAOYSA-N
XLogP4.19
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate?
The IUPAC name of propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate (CID 139305347) is propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate.
What is the SMILES notation for propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate?
The canonical SMILES for propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate is CC(C)OC(=O)C(CC(C)(C)C)(NC(=S)NC(=O)OCc1ccccc1)c1ccc(-n2cnnn2)c(F)c1.
What is the InChIKey of propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate?
The InChIKey is AGOUWAXEBKDTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4S/c1-17(2)37-22(34)26(15-25(3,4)5,19-11-12-21(20(27)13-19)33-16-28-31-32-33)30-23(38)29-24(35)36-14-18-9-7-6-8-10-18/h6-13,16-17H,14-15H2,1-5H3,(H2,29,30,35,38).
What are the key properties of propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate?
propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate has a molecular weight of 542.64 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoate is sourced from PubChem (CID 139305347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).