(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C21H26N4O2 — CID 71566832

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4O2/c22-13-17-11-16-12-18(16)25(17)21(27)20(23)15-6-8-24(9-7-15)19(26)10-14-4-2-1-3-5-14/h1-5,15-18,20H,6-12,23H2/t16-,17+,18+,20+/m1/s1
InChIKeyADWGIUYHFWJNSG-LXZJYRNTSA-N
MW366.47 g/mol
LogP1.31
Rot. Bonds4

About (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71566832) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID71566832
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4O2/c22-13-17-11-16-12-18(16)25(17)21(27)20(23)15-6-8-24(9-7-15)19(26)10-14-4-2-1-3-5-14/h1-5,15-18,20H,6-12,23H2/t16-,17+,18+,20+/m1/s1
InChIKeyADWGIUYHFWJNSG-LXZJYRNTSA-N
XLogP1.31
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-iodophenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 23645372
Phe-Pro-CN
CID 23645371
NG5DD6UA5D
CID 11503417
(2-Benzyl-cyclopropyl)-[(S)-3-(pyrrolidine-1-carbonyl)-2-aza-bicyclo[2.2.2]oct-2-yl]-methanone
CID 44316574
US11358953, Example 24
CID 162712499
cyclo[Ile-D-Pip-Lys-D-N(Me)Phe-Pro-D-Phe]
CID 10055898
cyclo[Ile-D-Pip-Pip-D-N(allyl)Phe-Pro-D-Phe]
CID 10101689
cyclo[Ile-D-Pip-Pip-D-Lys-Pro-D-Phe]
CID 10395028
cyclo[Ile-D-Pip-Pip-D-Phe-Pro-D-Phe]
CID 10439916
cyclo[Ile-D-Pip-Pip-D-N(Me)Phe-Pro-D-Phe]
CID 15666978
N-[(2S)-1-[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]propan-2-yl]-2-phenylacetamide
CID 24856213
cyclo[D-Phe-Pro-D-Phe-D-aIle-D-Pip-Pip]
CID 44297926

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71566832) is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is ADWGIUYHFWJNSG-LXZJYRNTSA-N. The full InChI is InChI=1S/C21H26N4O2/c22-13-17-11-16-12-18(16)25(17)21(27)20(23)15-6-8-24(9-7-15)19(26)10-14-4-2-1-3-5-14/h1-5,15-18,20H,6-12,23H2/t16-,17+,18+,20+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 366.47 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 71566832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).