tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate

C23H35N3O6 — CID 169433797

IUPACtert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21)C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C23H35N3O6/c1-20(2,3)32-19(29)25-16(18(28)26-14-4-13(14)5-15(26)17(24)27)21-6-12-7-22(30,9-21)11-23(31,8-12)10-21/h12-16,30-31H,4-11H2,1-3H3,(H2,24,27)(H,25,29)/t12?,13-,14-,15-,16+,21?,22-,23+/m0/s1
InChIKeyHEDATEHVNOYIAJ-QNASLNNRSA-N
MW449.55 g/mol
LogP0.80
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate (PubChem CID 169433797) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate
PubChem CID169433797
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Nametert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21)C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C23H35N3O6/c1-20(2,3)32-19(29)25-16(18(28)26-14-4-13(14)5-15(26)17(24)27)21-6-12-7-22(30,9-21)11-23(31,8-12)10-21/h12-16,30-31H,4-11H2,1-3H3,(H2,24,27)(H,25,29)/t12?,13-,14-,15-,16+,21?,22-,23+/m0/s1
InChIKeyHEDATEHVNOYIAJ-QNASLNNRSA-N
XLogP0.80
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[(6S)-3-carbamoyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 144664550
(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683
tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate
CID 11257421
tris((1S,3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);tert-butyl N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate;hydrate;dihydrochloride
CID 162223759
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 175673320
tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
CID 100912055
tert-butyl N-[1-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-diethyl-1-oxopent-4-en-2-yl]carbamate
CID 11188151
(1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 121454404
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 137002188
(2S)-2-amino-N-(cyanomethyl)-2-(3,5-dihydroxy-1-adamantyl)-N-methylacetamide;(2S)-2-(3,5-dihydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane
CID 158743934
methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 170010519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate (CID 169433797) is tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C(N)=O)C[C@@H]2C[C@@H]21)C12CC3C[C@@](O)(C1)C[C@](O)(C3)C2.
What is the InChIKey of tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate?
The InChIKey is HEDATEHVNOYIAJ-QNASLNNRSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-20(2,3)32-19(29)25-16(18(28)26-14-4-13(14)5-15(26)17(24)27)21-6-12-7-22(30,9-21)11-23(31,8-12)10-21/h12-16,30-31H,4-11H2,1-3H3,(H2,24,27)(H,25,29)/t12?,13-,14-,15-,16+,21?,22-,23+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 169433797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).