2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid

C22H32N4O3 — CID 174784163

IUPAC2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid
SMILESCN(C)C(C(=O)O)C12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2
InChIInChI=1S/C22H32N4O3/c1-25(2)18(20(28)29)22-8-12-3-13(9-22)7-21(6-12,11-22)17(24)19(27)26-15(10-23)4-14-5-16(14)26/h12-18H,3-9,11,24H2,1-2H3,(H,28,29)/t12-,13?,14?,15-,16?,17+,18?,21?,22?/m0/s1
InChIKeyFVKBWZWSFMFDFG-MIEPDHNJSA-N
MW400.52 g/mol
LogP1.43
Rot. Bonds5

About 2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid

2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid (PubChem CID 174784163) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid.

Molecular Properties

Compound Name2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid
PubChem CID174784163
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid
SMILESCN(C)C(C(=O)O)C12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2
InChIInChI=1S/C22H32N4O3/c1-25(2)18(20(28)29)22-8-12-3-13(9-22)7-21(6-12,11-22)17(24)19(27)26-15(10-23)4-14-5-16(14)26/h12-18H,3-9,11,24H2,1-2H3,(H,28,29)/t12-,13?,14?,15-,16?,17+,18?,21?,22?/m0/s1
InChIKeyFVKBWZWSFMFDFG-MIEPDHNJSA-N
XLogP1.43
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid with MolForge

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Related Compounds

(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
(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-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;dihydrate;hydrochloride
CID 56953550
(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
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile acetate
CID 131744328
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2,4-diamino-4-oxobutanoate
CID 174716369
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2,4-diamino-4-oxobutanoate
CID 76684654
(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
(1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70812237
[3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-amino-4-methylsulfanylbutanoate
CID 123247658
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate
CID 174716330

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid?
The IUPAC name of 2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid (CID 174784163) is 2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid.
What is the SMILES notation for 2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid?
The canonical SMILES for 2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid is CN(C)C(C(=O)O)C12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2.
What is the InChIKey of 2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid?
The InChIKey is FVKBWZWSFMFDFG-MIEPDHNJSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-25(2)18(20(28)29)22-8-12-3-13(9-22)7-21(6-12,11-22)17(24)19(27)26-15(10-23)4-14-5-16(14)26/h12-18H,3-9,11,24H2,1-2H3,(H,28,29)/t12-,13?,14?,15-,16?,17+,18?,21?,22?/m0/s1.
What are the key properties of 2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid?
2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid has a molecular weight of 400.52 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid is sourced from PubChem (CID 174784163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).