3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C22H29F3N2O5 — CID 176748802

IUPAC3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)C2CN(C(=O)CN(C(=O)C(F)(F)F)C34C[C@@H]5C[C@H](CC(O)(C5)C3)C4)C(C(=O)O)C21
InChIInChI=1S/C22H29F3N2O5/c1-19(2)13-8-26(16(15(13)19)17(29)30)14(28)9-27(18(31)22(23,24)25)20-4-11-3-12(5-20)7-21(32,6-11)10-20/h11-13,15-16,32H,3-10H2,1-2H3,(H,29,30)/t11-,12-,13?,15?,16?,20?,21?/m0/s1
InChIKeySEBCPUTUFFRLRD-PXZJPKOSSA-N
MW458.48 g/mol
LogP2.03
Rot. Bonds4

About 3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 176748802) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is 3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID176748802
Molecular FormulaC22H29F3N2O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC Name3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)C2CN(C(=O)CN(C(=O)C(F)(F)F)C34C[C@@H]5C[C@H](CC(O)(C5)C3)C4)C(C(=O)O)C21
InChIInChI=1S/C22H29F3N2O5/c1-19(2)13-8-26(16(15(13)19)17(29)30)14(28)9-27(18(31)22(23,24)25)20-4-11-3-12(5-20)7-21(32,6-11)10-20/h11-13,15-16,32H,3-10H2,1-2H3,(H,29,30)/t11-,12-,13?,15?,16?,20?,21?/m0/s1
InChIKeySEBCPUTUFFRLRD-PXZJPKOSSA-N
XLogP2.03
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 176748817
(1R,2S,5S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170164629
2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 66832283
(1R,2S,5S)-3-(1-amino-2,2-dimethylcyclopropanecarbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 175899357
6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170164560
(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-(3-hydroxy-1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 176748789
(1R,2S,5S)-3-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194187
(1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 166891660
(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]-nitrosoamino]acetyl]pyrrolidine-2-carboxamide
CID 172990416
(1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 168801483
(5S,7S)-3-(dimethylamino)adamantan-1-ol
CID 23314706
1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118797563

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 176748802) is 3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC1(C)C2CN(C(=O)CN(C(=O)C(F)(F)F)C34C[C@@H]5C[C@H](CC(O)(C5)C3)C4)C(C(=O)O)C21.
What is the InChIKey of 3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is SEBCPUTUFFRLRD-PXZJPKOSSA-N. The full InChI is InChI=1S/C22H29F3N2O5/c1-19(2)13-8-26(16(15(13)19)17(29)30)14(28)9-27(18(31)22(23,24)25)20-4-11-3-12(5-20)7-21(32,6-11)10-20/h11-13,15-16,32H,3-10H2,1-2H3,(H,29,30)/t11-,12-,13?,15?,16?,20?,21?/m0/s1.
What are the key properties of 3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 458.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 176748802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).