3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C23H32F3N5O4 — CID 167425077

IUPAC3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)([C@H](N)C(=O)N1CC2C3C=CC(C3)C2C1(C(N)=O)[C@H](C[C@H]1CCNC1=O)C(N)=O)C(F)(F)F
InChIInChI=1S/C23H32F3N5O4/c1-21(2,23(24,25)26)16(27)19(34)31-9-13-10-3-4-11(7-10)15(13)22(31,20(29)35)14(17(28)32)8-12-5-6-30-18(12)33/h3-4,10-16H,5-9,27H2,1-2H3,(H2,28,32)(H2,29,35)(H,30,33)/t10?,11?,12-,13?,14-,15?,16-,22?/m1/s1
InChIKeyPPFJCBHVWUSZMR-RYGISTRNSA-N
MW499.53 g/mol
LogP0.03
Rot. Bonds7

About 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167425077) has the molecular formula C23H32F3N5O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID167425077
Molecular FormulaC23H32F3N5O4
Molecular Weight499.53 g/mol
Exact Mass499.24
IUPAC Name3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)([C@H](N)C(=O)N1CC2C3C=CC(C3)C2C1(C(N)=O)[C@H](C[C@H]1CCNC1=O)C(N)=O)C(F)(F)F
InChIInChI=1S/C23H32F3N5O4/c1-21(2,23(24,25)26)16(27)19(34)31-9-13-10-3-4-11(7-10)15(13)22(31,20(29)35)14(17(28)32)8-12-5-6-30-18(12)33/h3-4,10-16H,5-9,27H2,1-2H3,(H2,28,32)(H2,29,35)(H,30,33)/t10?,11?,12-,13?,14-,15?,16-,22?/m1/s1
InChIKeyPPFJCBHVWUSZMR-RYGISTRNSA-N
XLogP0.03
TPSA161.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide;hydrochloride
CID 167424819
3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide
CID 167424840
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 167424859
3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-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 167424830
3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424889
3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424856
3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424995
3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-8,9-dideuterio-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 167425119
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide;prop-1-ene
CID 166112266
3-[(1S)-1-cyano-2-[(5S)-2,2-dimethyl-4-oxo-1,3-oxazolidin-5-yl]ethyl]-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 167424997
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166112267
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466498

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167425077) is 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-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-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)([C@H](N)C(=O)N1CC2C3C=CC(C3)C2C1(C(N)=O)[C@H](C[C@H]1CCNC1=O)C(N)=O)C(F)(F)F.
What is the InChIKey of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is PPFJCBHVWUSZMR-RYGISTRNSA-N. The full InChI is InChI=1S/C23H32F3N5O4/c1-21(2,23(24,25)26)16(27)19(34)31-9-13-10-3-4-11(7-10)15(13)22(31,20(29)35)14(17(28)32)8-12-5-6-30-18(12)33/h3-4,10-16H,5-9,27H2,1-2H3,(H2,28,32)(H2,29,35)(H,30,33)/t10?,11?,12-,13?,14-,15?,16-,22?/m1/s1.
What are the key properties of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 499.53 g/mol, XLogP of 0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167425077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).