3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C25H34F3N5O6 — CID 167424841

IUPAC3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1(C(N)=O)[C@H](C[C@@H]1OCCNC1=O)C(N)=O
InChIInChI=1S/C25H34F3N5O6/c1-23(2,3)17(32-22(38)25(26,27)28)20(36)33-10-13-11-4-5-12(8-11)16(13)24(33,21(30)37)14(18(29)34)9-15-19(35)31-6-7-39-15/h4-5,11-17H,6-10H2,1-3H3,(H2,29,34)(H2,30,37)(H,31,35)(H,32,38)/t11?,12?,13?,14-,15+,16?,17-,24?/m1/s1
InChIKeyZQTSDCLJKYMOJC-DMXDBMDASA-N
MW557.57 g/mol
LogP-0.41
Rot. Bonds7

About 3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167424841) has the molecular formula C25H34F3N5O6 and a molecular weight of 557.57 g/mol. Its IUPAC name is 3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID167424841
Molecular FormulaC25H34F3N5O6
Molecular Weight557.57 g/mol
Exact Mass557.25
IUPAC Name3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1(C(N)=O)[C@H](C[C@@H]1OCCNC1=O)C(N)=O
InChIInChI=1S/C25H34F3N5O6/c1-23(2,3)17(32-22(38)25(26,27)28)20(36)33-10-13-11-4-5-12(8-11)16(13)24(33,21(30)37)14(18(29)34)9-15-19(35)31-6-7-39-15/h4-5,11-17H,6-10H2,1-3H3,(H2,29,34)(H2,30,37)(H,31,35)(H,32,38)/t11?,12?,13?,14-,15+,16?,17-,24?/m1/s1
InChIKeyZQTSDCLJKYMOJC-DMXDBMDASA-N
XLogP-0.41
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of 3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167424841) is 3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.
What is the SMILES notation for 3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for 3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1(C(N)=O)[C@H](C[C@@H]1OCCNC1=O)C(N)=O.
What is the InChIKey of 3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is ZQTSDCLJKYMOJC-DMXDBMDASA-N. The full InChI is InChI=1S/C25H34F3N5O6/c1-23(2,3)17(32-22(38)25(26,27)28)20(36)33-10-13-11-4-5-12(8-11)16(13)24(33,21(30)37)14(18(29)34)9-15-19(35)31-6-7-39-15/h4-5,11-17H,6-10H2,1-3H3,(H2,29,34)(H2,30,37)(H,31,35)(H,32,38)/t11?,12?,13?,14-,15+,16?,17-,24?/m1/s1.
What are the key properties of 3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 557.57 g/mol, XLogP of -0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxomorpholin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167424841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).