(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

C18H28ClN3O3 — CID 175673320

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H27N3O3.ClH/c19-14(16(23)21-12-2-11(12)3-13(21)15(20)22)17-4-9-1-10(5-17)7-18(24,6-9)8-17;/h9-14,24H,1-8,19H2,(H2,20,22);1H/t9?,10?,11-,12-,13-,14+,17?,18?;/m0./s1
InChIKeyDIJZJNYGYHMTRV-DJEAOXDLSA-N
MW369.89 g/mol
LogP0.54
Rot. Bonds3

About (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (PubChem CID 175673320) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
PubChem CID175673320
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H27N3O3.ClH/c19-14(16(23)21-12-2-11(12)3-13(21)15(20)22)17-4-9-1-10(5-17)7-18(24,6-9)8-17;/h9-14,24H,1-8,19H2,(H2,20,22);1H/t9?,10?,11-,12-,13-,14+,17?,18?;/m0./s1
InChIKeyDIJZJNYGYHMTRV-DJEAOXDLSA-N
XLogP0.54
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (CID 175673320) is (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is Cl.NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The InChIKey is DIJZJNYGYHMTRV-DJEAOXDLSA-N. The full InChI is InChI=1S/C18H27N3O3.ClH/c19-14(16(23)21-12-2-11(12)3-13(21)15(20)22)17-4-9-1-10(5-17)7-18(24,6-9)8-17;/h9-14,24H,1-8,19H2,(H2,20,22);1H/t9?,10?,11-,12-,13-,14+,17?,18?;/m0./s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride has a molecular weight of 369.89 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 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-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is sourced from PubChem (CID 175673320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).