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

C77H112Cl2N12O11 — CID 162223759

IUPACtris((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
SMILESCC(C)(C)OC(=O)NC(C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21)C12CC3CC(CC(O)(C3)C1)C2.Cl.Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2.O
InChIInChI=1S/C23H33N3O4.3C18H25N3O2.2ClH.H2O/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22;3*19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;;;/h13-18,29H,4-10,12H2,1-3H3,(H,25,28);3*10-15,23H,1-7,9,20H2;2*1H;1H2/t13?,14?,15-,16+,17+,18?,22?,23?;3*10?,11?,12-,13+,14+,15?,17?,18?;;;/m1111.../s1
InChIKeyXVANXVQRWKPYLA-FEHRTLSZSA-N
MW1452.72 g/mol
LogP6.22
Rot. Bonds9

About 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

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 (PubChem CID 162223759) has the molecular formula C77H112Cl2N12O11 and a molecular weight of 1452.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametris((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
PubChem CID162223759
Molecular FormulaC77H112Cl2N12O11
Molecular Weight1452.72 g/mol
Exact Mass1450.80
IUPAC Nametris((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
SMILESCC(C)(C)OC(=O)NC(C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21)C12CC3CC(CC(O)(C3)C1)C2.Cl.Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2.O
InChIInChI=1S/C23H33N3O4.3C18H25N3O2.2ClH.H2O/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22;3*19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;;;/h13-18,29H,4-10,12H2,1-3H3,(H,25,28);3*10-15,23H,1-7,9,20H2;2*1H;1H2/t13?,14?,15-,16+,17+,18?,22?,23?;3*10?,11?,12-,13+,14+,15?,17?,18?;;;/m1111.../s1
InChIKeyXVANXVQRWKPYLA-FEHRTLSZSA-N
XLogP6.22
TPSA405.21 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001452.72
LogP ≤ 56.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 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 with MolForge

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Related Compounds

(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;dihydrate;hydrochloride
CID 56953550
(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile acetate
CID 131744328
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 91758768
2-[[(7S)-3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethyl methanesulfonate
CID 175999894
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile
CID 119057257
N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide
CID 169440760
2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate
CID 176888912
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-fluoro-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 11419021
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
N-[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 118066004

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC(C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21)C12CC3CC(CC(O)(C3)C1)C2.Cl.Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2.O.
What is the InChIKey of 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?
The InChIKey is XVANXVQRWKPYLA-FEHRTLSZSA-N. The full InChI is InChI=1S/C23H33N3O4.3C18H25N3O2.2ClH.H2O/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22;3*19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;;;/h13-18,29H,4-10,12H2,1-3H3,(H,25,28);3*10-15,23H,1-7,9,20H2;2*1H;1H2/t13?,14?,15-,16+,17+,18?,22?,23?;3*10?,11?,12-,13+,14+,15?,17?,18?;;;/m1111.../s1.
What are the key properties of 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?
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 has a molecular weight of 1452.72 g/mol, XLogP of 6.22, 9 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162223759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).