2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate

C28H44N4O3 — CID 123952806

IUPAC2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate
SMILESCC1C2CC(C#N)N(C(=O)C(N)C34CCCC(CC(CCOC(=O)C(C)(C)N5CCCC5)C3)C4)C12
InChIInChI=1S/C28H44N4O3/c1-18-22-14-21(17-29)32(23(18)22)25(33)24(30)28-9-6-7-19(15-28)13-20(16-28)8-12-35-26(34)27(2,3)31-10-4-5-11-31/h18-24H,4-16,30H2,1-3H3
InChIKeyQLGIXVWHEMQWFD-UHFFFAOYSA-N
MW484.69 g/mol
LogP3.47
Rot. Bonds7

About 2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate

2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate (PubChem CID 123952806) has the molecular formula C28H44N4O3 and a molecular weight of 484.69 g/mol. Its IUPAC name is 2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Name2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate
PubChem CID123952806
Molecular FormulaC28H44N4O3
Molecular Weight484.69 g/mol
Exact Mass484.34
IUPAC Name2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate
SMILESCC1C2CC(C#N)N(C(=O)C(N)C34CCCC(CC(CCOC(=O)C(C)(C)N5CCCC5)C3)C4)C12
InChIInChI=1S/C28H44N4O3/c1-18-22-14-21(17-29)32(23(18)22)25(33)24(30)28-9-6-7-19(15-28)13-20(16-28)8-12-35-26(34)27(2,3)31-10-4-5-11-31/h18-24H,4-16,30H2,1-3H3
InChIKeyQLGIXVWHEMQWFD-UHFFFAOYSA-N
XLogP3.47
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate with MolForge

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Related Compounds

(1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 148910209
[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-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate
CID 123382542
(3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 139418247
(1S,3S,5S)-2-[(2S)-2-amino-4-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 138749480
(2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile
CID 121336015
(5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile
CID 70799635
(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
[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
[(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
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638
(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate?
The IUPAC name of 2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate (CID 123952806) is 2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for 2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate?
The canonical SMILES for 2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate is CC1C2CC(C#N)N(C(=O)C(N)C34CCCC(CC(CCOC(=O)C(C)(C)N5CCCC5)C3)C4)C12.
What is the InChIKey of 2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate?
The InChIKey is QLGIXVWHEMQWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O3/c1-18-22-14-21(17-29)32(23(18)22)25(33)24(30)28-9-6-7-19(15-28)13-20(16-28)8-12-35-26(34)27(2,3)31-10-4-5-11-31/h18-24H,4-16,30H2,1-3H3.
What are the key properties of 2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate?
2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate has a molecular weight of 484.69 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 123952806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).