[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine

C12H21AtN2O2 — CID 145137553

IUPAC[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine
SMILESCC(C)(CO)CN1CC2C(CNC(=O)[At])[C@@H]2C1
InChIInChI=1S/C12H21AtN2O2/c1-12(2,7-16)6-15-4-9-8(10(9)5-15)3-14-11(13)17/h8-10,16H,3-7H2,1-2H3,(H,14,17)/t8?,9-,10?/m0/s1
InChIKeyYVXCKRNGCCLYTO-KYHHOPLUSA-N
MW435.31 g/mol
LogP0.44
Rot. Bonds5

About [(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine

[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine (PubChem CID 145137553) has the molecular formula C12H21AtN2O2 and a molecular weight of 435.31 g/mol. Its IUPAC name is [(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine.

Molecular Properties

Compound Name[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine
PubChem CID145137553
Molecular FormulaC12H21AtN2O2
Molecular Weight435.31 g/mol
Exact Mass435.15
IUPAC Name[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine
SMILESCC(C)(CO)CN1CC2C(CNC(=O)[At])[C@@H]2C1
InChIInChI=1S/C12H21AtN2O2/c1-12(2,7-16)6-15-4-9-8(10(9)5-15)3-14-11(13)17/h8-10,16H,3-7H2,1-2H3,(H,14,17)/t8?,9-,10?/m0/s1
InChIKeyYVXCKRNGCCLYTO-KYHHOPLUSA-N
XLogP0.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine?
The IUPAC name of [(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine (CID 145137553) is [(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine.
What is the SMILES notation for [(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine?
The canonical SMILES for [(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine is CC(C)(CO)CN1CC2C(CNC(=O)[At])[C@@H]2C1.
What is the InChIKey of [(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine?
The InChIKey is YVXCKRNGCCLYTO-KYHHOPLUSA-N. The full InChI is InChI=1S/C12H21AtN2O2/c1-12(2,7-16)6-15-4-9-8(10(9)5-15)3-14-11(13)17/h8-10,16H,3-7H2,1-2H3,(H,14,17)/t8?,9-,10?/m0/s1.
What are the key properties of [(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine?
[(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine has a molecular weight of 435.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoylastatine is sourced from PubChem (CID 145137553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).