tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate

C26H35N3O5 — CID 164595528

IUPACtert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C#N)C[C@@H]2C#C[C@@H]21)C12CC3C[C@H](CC(OCCO)(C3)C1)C2
InChIInChI=1S/C26H35N3O5/c1-24(2,3)34-23(32)28-21(22(31)29-19(14-27)9-18-4-5-20(18)29)25-10-16-8-17(11-25)13-26(12-16,15-25)33-7-6-30/h16-21,30H,6-13,15H2,1-3H3,(H,28,32)/t16-,17?,18-,19-,20-,21+,25?,26?/m0/s1
InChIKeyHSAFUROTHASGJZ-UIBYYIFDSA-N
MW469.58 g/mol
LogP2.35
Rot. Bonds6

About tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate (PubChem CID 164595528) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate
PubChem CID164595528
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nametert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C#N)C[C@@H]2C#C[C@@H]21)C12CC3C[C@H](CC(OCCO)(C3)C1)C2
InChIInChI=1S/C26H35N3O5/c1-24(2,3)34-23(32)28-21(22(31)29-19(14-27)9-18-4-5-20(18)29)25-10-16-8-17(11-25)13-26(12-16,15-25)33-7-6-30/h16-21,30H,6-13,15H2,1-3H3,(H,28,32)/t16-,17?,18-,19-,20-,21+,25?,26?/m0/s1
InChIKeyHSAFUROTHASGJZ-UIBYYIFDSA-N
XLogP2.35
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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
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
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)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate
CID 11349039
[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate
CID 171592344
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
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
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
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
[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123918559

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate (CID 164595528) is tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C#N)C[C@@H]2C#C[C@@H]21)C12CC3C[C@H](CC(OCCO)(C3)C1)C2.
What is the InChIKey of tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate?
The InChIKey is HSAFUROTHASGJZ-UIBYYIFDSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-24(2,3)34-23(32)28-21(22(31)29-19(14-27)9-18-4-5-20(18)29)25-10-16-8-17(11-25)13-26(12-16,15-25)33-7-6-30/h16-21,30H,6-13,15H2,1-3H3,(H,28,32)/t16-,17?,18-,19-,20-,21+,25?,26?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(1R,3S,5R)-3-cyano-2-azabicyclo[3.2.0]hept-6-yn-2-yl]-1-[(5S)-3-(2-hydroxyethoxy)-1-adamantyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 164595528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).