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

C24H37N3O5 — CID 144664550

IUPACtert-butyl N-[2-[(6S)-3-carbamoyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESC[C@H]1C2CC(C(N)=O)N(C(=O)C(NC(=O)OC(C)(C)C)C34CC5CC(CC(O)(C5)C3)C4)C21
InChIInChI=1S/C24H37N3O5/c1-12-15-6-16(19(25)28)27(17(12)15)20(29)18(26-21(30)32-22(2,3)4)23-7-13-5-14(8-23)10-24(31,9-13)11-23/h12-18,31H,5-11H2,1-4H3,(H2,25,28)(H,26,30)/t12-,13?,14?,15?,16?,17?,18?,23?,24?/m0/s1
InChIKeyOXBMKHFJJUMLLE-OAFHNXLKSA-N
MW447.58 g/mol
LogP1.93
Rot. Bonds4

About 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

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 (PubChem CID 144664550) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[2-[(6S)-3-carbamoyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
PubChem CID144664550
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Nametert-butyl N-[2-[(6S)-3-carbamoyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
SMILESC[C@H]1C2CC(C(N)=O)N(C(=O)C(NC(=O)OC(C)(C)C)C34CC5CC(CC(O)(C5)C3)C4)C21
InChIInChI=1S/C24H37N3O5/c1-12-15-6-16(19(25)28)27(17(12)15)20(29)18(26-21(30)32-22(2,3)4)23-7-13-5-14(8-23)10-24(31,9-13)11-23/h12-18,31H,5-11H2,1-4H3,(H2,25,28)(H,26,30)/t12-,13?,14?,15?,16?,17?,18?,23?,24?/m0/s1
InChIKeyOXBMKHFJJUMLLE-OAFHNXLKSA-N
XLogP1.93
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
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
tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate
CID 171580539
tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 87056465
(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683
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
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
methyl (1S,3S,4S)-2-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 170010642
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 90647067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C2CC(C(N)=O)N(C(=O)C(NC(=O)OC(C)(C)C)C34CC5CC(CC(O)(C5)C3)C4)C21.
What is the InChIKey of 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?
The InChIKey is OXBMKHFJJUMLLE-OAFHNXLKSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-12-15-6-16(19(25)28)27(17(12)15)20(29)18(26-21(30)32-22(2,3)4)23-7-13-5-14(8-23)10-24(31,9-13)11-23/h12-18,31H,5-11H2,1-4H3,(H2,25,28)(H,26,30)/t12-,13?,14?,15?,16?,17?,18?,23?,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 447.58 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144664550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).