(2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C126H184F2N22O12 — CID 157212710

IUPAC(2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=C(F)C1([C@H](N)C(=O)N2C(C)CC3CC32)CCCC1.CC1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCC1.N#CC1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCCC1.N#CC1CC2CC2N1C(=O)[C@@H](N)C12CCC(CC1)C2.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCCCC1.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C12CC3CC(CC(F)(C3)C1)C2.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H24FN3O.C18H25N3O2.C18H25N3O.C15H23FN2O.C15H23N3O2.C15H21N3O.C14H21N3O2.C13H22N2O2/c1-21-14-4-12-3-13(12)22(14)16(23)15(20)17-5-10-2-11(6-17)8-18(19,7-10)9-17;1-20-14-4-12-3-13(12)21(14)16(22)15(19)17-5-10-2-11(6-17)8-18(23,7-10)9-17;1-20-15-6-13-5-14(13)21(15)17(22)16(19)18-7-10-2-11(8-18)4-12(3-10)9-18;1-9-7-11-8-12(11)18(9)14(19)13(17)15(10(2)16)5-3-4-6-15;1-17-12-8-10-7-11(10)18(12)14(20)13(16)15(9-19)5-3-2-4-6-15;16-8-11-5-10-6-12(10)18(11)14(19)13(17)15-3-1-9(7-15)2-4-15;15-7-10-5-9-6-11(9)17(10)13(19)12(16)14(8-18)3-1-2-4-14;1-8-5-9-6-10(9)15(8)12(17)11(14)13(7-16)3-2-4-13/h10-15H,2-9,20H2;10-15,23H,2-9,19H2;10-16H,2-9,19H2;9,11-13H,2-8,17H2,1H3;10-13,19H,2-9,16H2;9-13H,1-7,17H2;9-12,18H,1-6,8,16H2;8-11,16H,2-7,14H2,1H3/t2*10?,11?,12?,13?,14?,15-,17?,18?;10?,11?,12?,13?,14?,15?,16-,18?;9?,11?,12?,13-;10?,11?,12?,13-;9?,10?,11?,12?,13-,15?;9?,10?,11?,12-;8?,9?,10?,11-/m11111111/s1
InChIKeyASBKETIFTJBUSU-DAUSNSEOSA-N
MW2237.00 g/mol
LogP12.16
Rot. Bonds20

About (2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 157212710) has the molecular formula C126H184F2N22O12 and a molecular weight of 2237.00 g/mol. Its IUPAC name is (2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID157212710
Molecular FormulaC126H184F2N22O12
Molecular Weight2237.00 g/mol
Exact Mass2235.44
IUPAC Name(2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=C(F)C1([C@H](N)C(=O)N2C(C)CC3CC32)CCCC1.CC1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCC1.N#CC1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCCC1.N#CC1CC2CC2N1C(=O)[C@@H](N)C12CCC(CC1)C2.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCCCC1.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C12CC3CC(CC(F)(C3)C1)C2.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H24FN3O.C18H25N3O2.C18H25N3O.C15H23FN2O.C15H23N3O2.C15H21N3O.C14H21N3O2.C13H22N2O2/c1-21-14-4-12-3-13(12)22(14)16(23)15(20)17-5-10-2-11(6-17)8-18(19,7-10)9-17;1-20-14-4-12-3-13(12)21(14)16(22)15(19)17-5-10-2-11(6-17)8-18(23,7-10)9-17;1-20-15-6-13-5-14(13)21(15)17(22)16(19)18-7-10-2-11(8-18)4-12(3-10)9-18;1-9-7-11-8-12(11)18(9)14(19)13(17)15(10(2)16)5-3-4-6-15;1-17-12-8-10-7-11(10)18(12)14(20)13(16)15(9-19)5-3-2-4-6-15;16-8-11-5-10-6-12(10)18(11)14(19)13(17)15-3-1-9(7-15)2-4-15;15-7-10-5-9-6-11(9)17(10)13(19)12(16)14(8-18)3-1-2-4-14;1-8-5-9-6-10(9)15(8)12(17)11(14)13(7-16)3-2-4-13/h10-15H,2-9,20H2;10-15,23H,2-9,19H2;10-16H,2-9,19H2;9,11-13H,2-8,17H2,1H3;10-13,19H,2-9,16H2;9-13H,1-7,17H2;9-12,18H,1-6,8,16H2;8-11,16H,2-7,14H2,1H3/t2*10?,11?,12?,13?,14?,15-,17?,18?;10?,11?,12?,13?,14?,15?,16-,18?;9?,11?,12?,13-;10?,11?,12?,13-;9?,10?,11?,12?,13-,15?;9?,10?,11?,12-;8?,9?,10?,11-/m11111111/s1
InChIKeyASBKETIFTJBUSU-DAUSNSEOSA-N
XLogP12.16
TPSA516.58 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002237.00
LogP ≤ 512.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 157212710) is (2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C=C(F)C1([C@H](N)C(=O)N2C(C)CC3CC32)CCCC1.CC1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCC1.N#CC1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCCC1.N#CC1CC2CC2N1C(=O)[C@@H](N)C12CCC(CC1)C2.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCCCC1.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C12CC3CC(CC(F)(C3)C1)C2.[C-]#[N+]C1CC2CC2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is ASBKETIFTJBUSU-DAUSNSEOSA-N. The full InChI is InChI=1S/C18H24FN3O.C18H25N3O2.C18H25N3O.C15H23FN2O.C15H23N3O2.C15H21N3O.C14H21N3O2.C13H22N2O2/c1-21-14-4-12-3-13(12)22(14)16(23)15(20)17-5-10-2-11(6-17)8-18(19,7-10)9-17;1-20-14-4-12-3-13(12)21(14)16(22)15(19)17-5-10-2-11(6-17)8-18(23,7-10)9-17;1-20-15-6-13-5-14(13)21(15)17(22)16(19)18-7-10-2-11(8-18)4-12(3-10)9-18;1-9-7-11-8-12(11)18(9)14(19)13(17)15(10(2)16)5-3-4-6-15;1-17-12-8-10-7-11(10)18(12)14(20)13(16)15(9-19)5-3-2-4-6-15;16-8-11-5-10-6-12(10)18(11)14(19)13(17)15-3-1-9(7-15)2-4-15;15-7-10-5-9-6-11(9)17(10)13(19)12(16)14(8-18)3-1-2-4-14;1-8-5-9-6-10(9)15(8)12(17)11(14)13(7-16)3-2-4-13/h10-15H,2-9,20H2;10-15,23H,2-9,19H2;10-16H,2-9,19H2;9,11-13H,2-8,17H2,1H3;10-13,19H,2-9,16H2;9-13H,1-7,17H2;9-12,18H,1-6,8,16H2;8-11,16H,2-7,14H2,1H3/t2*10?,11?,12?,13?,14?,15-,17?,18?;10?,11?,12?,13?,14?,15?,16-,18?;9?,11?,12?,13-;10?,11?,12?,13-;9?,10?,11?,12?,13-,15?;9?,10?,11?,12-;8?,9?,10?,11-/m11111111/s1.
What are the key properties of (2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 2237.00 g/mol, XLogP of 12.16, 20 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 157212710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).