[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

C22H31N5O4 — CID 76684654

IUPAC[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
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(OC(=O)[C@H](N)CC(N)=O)(C3)C1)C2
InChIInChI=1S/C22H31N5O4/c23-9-14-2-13-3-16(13)27(14)19(29)18(26)21-5-11-1-12(6-21)8-22(7-11,10-21)31-20(30)15(24)4-17(25)28/h11-16,18H,1-8,10,24,26H2,(H2,25,28)/t11?,12?,13-,14+,15-,16+,18-,21?,22?/m1/s1
InChIKeyMLWLJIGYHLZPKF-JUITWLLLSA-N
MW429.52 g/mol
LogP-0.09
Rot. Bonds6

About [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

[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 (PubChem CID 76684654) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID76684654
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name[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
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(OC(=O)[C@H](N)CC(N)=O)(C3)C1)C2
InChIInChI=1S/C22H31N5O4/c23-9-14-2-13-3-16(13)27(14)19(29)18(26)21-5-11-1-12(6-21)8-22(7-11,10-21)31-20(30)15(24)4-17(25)28/h11-16,18H,1-8,10,24,26H2,(H2,25,28)/t11?,12?,13-,14+,15-,16+,18-,21?,22?/m1/s1
InChIKeyMLWLJIGYHLZPKF-JUITWLLLSA-N
XLogP-0.09
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(OC(=O)[C@H](N)CC(N)=O)(C3)C1)C2.
What is the InChIKey of [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?
The InChIKey is MLWLJIGYHLZPKF-JUITWLLLSA-N. The full InChI is InChI=1S/C22H31N5O4/c23-9-14-2-13-3-16(13)27(14)19(29)18(26)21-5-11-1-12(6-21)8-22(7-11,10-21)31-20(30)15(24)4-17(25)28/h11-16,18H,1-8,10,24,26H2,(H2,25,28)/t11?,12?,13-,14+,15-,16+,18-,21?,22?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 429.52 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 76684654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).