2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide

C22H32N4O3 — CID 159718701

IUPAC2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide
SMILES[C-]#[N+]C1CC2(C)CC2N1C(=O)C(NC(=O)C(C)N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H32N4O3/c1-12(23)18(27)25-17(19(28)26-15-9-20(15,2)10-16(26)24-3)21-5-13-4-14(6-21)8-22(29,7-13)11-21/h12-17,29H,4-11,23H2,1-2H3,(H,25,27)
InChIKeyZVDMXZUAJBITRI-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.41
Rot. Bonds4

About 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide

2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide (PubChem CID 159718701) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide
PubChem CID159718701
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide
SMILES[C-]#[N+]C1CC2(C)CC2N1C(=O)C(NC(=O)C(C)N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H32N4O3/c1-12(23)18(27)25-17(19(28)26-15-9-20(15,2)10-16(26)24-3)21-5-13-4-14(6-21)8-22(29,7-13)11-21/h12-17,29H,4-11,23H2,1-2H3,(H,25,27)
InChIKeyZVDMXZUAJBITRI-UHFFFAOYSA-N
XLogP1.41
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide?
The IUPAC name of 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide (CID 159718701) is 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide.
What is the SMILES notation for 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide?
The canonical SMILES for 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide is [C-]#[N+]C1CC2(C)CC2N1C(=O)C(NC(=O)C(C)N)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide?
The InChIKey is ZVDMXZUAJBITRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-12(23)18(27)25-17(19(28)26-15-9-20(15,2)10-16(26)24-3)21-5-13-4-14(6-21)8-22(29,7-13)11-21/h12-17,29H,4-11,23H2,1-2H3,(H,25,27).
What are the key properties of 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide?
2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide has a molecular weight of 400.52 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide is sourced from PubChem (CID 159718701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).