(1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C26H40N4O4 — CID 176888909

IUPAC(1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#CC1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@@H]3C[C@H](CC(OCCOCCN4CCOCC4)(C3)C1)C2
InChIInChI=1S/C26H40N4O4/c27-16-21-10-20-11-22(20)30(21)24(31)23(28)25-12-18-9-19(13-25)15-26(14-18,17-25)34-8-7-33-6-3-29-1-4-32-5-2-29/h18-23H,1-15,17,28H2/t18-,19-,20+,21?,22-,23+,25?,26?/m0/s1
InChIKeyTUGUATPAWOENDE-VUPRVBSQSA-N
MW472.63 g/mol
LogP1.53
Rot. Bonds9

About (1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 176888909) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is (1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID176888909
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Name(1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#CC1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@@H]3C[C@H](CC(OCCOCCN4CCOCC4)(C3)C1)C2
InChIInChI=1S/C26H40N4O4/c27-16-21-10-20-11-22(20)30(21)24(31)23(28)25-12-18-9-19(13-25)15-26(14-18,17-25)34-8-7-33-6-3-29-1-4-32-5-2-29/h18-23H,1-15,17,28H2/t18-,19-,20+,21?,22-,23+,25?,26?/m0/s1
InChIKeyTUGUATPAWOENDE-VUPRVBSQSA-N
XLogP1.53
TPSA101.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Related Compounds

[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
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate
CID 76684751
(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705
(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
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate
CID 76684992
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 76684464
(2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169446274
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-4-amino-2-(methylamino)-4-oxobutanoate
CID 174716342
[3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate
CID 123936414
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 176888909) is (1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#CC1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@@H]3C[C@H](CC(OCCOCCN4CCOCC4)(C3)C1)C2.
What is the InChIKey of (1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is TUGUATPAWOENDE-VUPRVBSQSA-N. The full InChI is InChI=1S/C26H40N4O4/c27-16-21-10-20-11-22(20)30(21)24(31)23(28)25-12-18-9-19(13-25)15-26(14-18,17-25)34-8-7-33-6-3-29-1-4-32-5-2-29/h18-23H,1-15,17,28H2/t18-,19-,20+,21?,22-,23+,25?,26?/m0/s1.
What are the key properties of (1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 472.63 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 176888909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).