(1R,2S,3S,6R,7S)-N-[(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 166466471

IUPAC(1R,2S,3S,6R,7S)-N-[(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)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1OCCNC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C25H34F3N5O6/c1-24(2,3)18(32-23(38)25(26,27)28)22(37)33-10-13-11-4-5-12(8-11)16(13)17(33)21(36)31-14(19(29)34)9-15-20(35)30-6-7-39-15/h4-5,11-18H,6-10H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,38)/t11-,12+,13-,14+,15+,16+,17+,18-/m1/s1
InChIKeyRCFXUQUCNNBJOC-LDFUESSSSA-N
MW557.57 g/mol
LogP-0.40
Rot. Bonds7

About (1R,2S,3S,6R,7S)-N-[(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

(1R,2S,3S,6R,7S)-N-[(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 166466471) has the molecular formula C25H34F3N5O6 and a molecular weight of 557.57 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(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 Name(1R,2S,3S,6R,7S)-N-[(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 CID166466471
Molecular FormulaC25H34F3N5O6
Molecular Weight557.57 g/mol
Exact Mass557.25
IUPAC Name(1R,2S,3S,6R,7S)-N-[(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)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1OCCNC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C25H34F3N5O6/c1-24(2,3)18(32-23(38)25(26,27)28)22(37)33-10-13-11-4-5-12(8-11)16(13)17(33)21(36)31-14(19(29)34)9-15-20(35)30-6-7-39-15/h4-5,11-18H,6-10H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,38)/t11-,12+,13-,14+,15+,16+,17+,18-/m1/s1
InChIKeyRCFXUQUCNNBJOC-LDFUESSSSA-N
XLogP-0.40
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7S)-N-[(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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-N-[(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 (1R,2S,3S,6R,7S)-N-[(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 166466471) is (1R,2S,3S,6R,7S)-N-[(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 (1R,2S,3S,6R,7S)-N-[(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 (1R,2S,3S,6R,7S)-N-[(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)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1OCCNC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(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 RCFXUQUCNNBJOC-LDFUESSSSA-N. The full InChI is InChI=1S/C25H34F3N5O6/c1-24(2,3)18(32-23(38)25(26,27)28)22(37)33-10-13-11-4-5-12(8-11)16(13)17(33)21(36)31-14(19(29)34)9-15-20(35)30-6-7-39-15/h4-5,11-18H,6-10H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,38)/t11-,12+,13-,14+,15+,16+,17+,18-/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-N-[(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?
(1R,2S,3S,6R,7S)-N-[(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 -0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-N-[(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 166466471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).