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

C23H36FN5O4 — CID 167424859

IUPAC4-[(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
SMILESCC(C)(C)[C@H](N)C(=O)N1CC2C3CC(F)C(C3)C2C1(C(N)=O)[C@H](C[C@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C23H36FN5O4/c1-22(2,3)17(25)20(32)29-9-13-11-6-12(15(24)8-11)16(13)23(29,21(27)33)14(18(26)30)7-10-4-5-28-19(10)31/h10-17H,4-9,25H2,1-3H3,(H2,26,30)(H2,27,33)(H,28,31)/t10-,11?,12?,13?,14-,15?,16?,17-,23?/m1/s1
InChIKeyRJVRIOPJFOJZTC-KZYYGEHCSA-N
MW465.57 g/mol
LogP-0.34
Rot. Bonds6

About 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

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 (PubChem CID 167424859) has the molecular formula C23H36FN5O4 and a molecular weight of 465.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID167424859
Molecular FormulaC23H36FN5O4
Molecular Weight465.57 g/mol
Exact Mass465.28
IUPAC Name4-[(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
SMILESCC(C)(C)[C@H](N)C(=O)N1CC2C3CC(F)C(C3)C2C1(C(N)=O)[C@H](C[C@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C23H36FN5O4/c1-22(2,3)17(25)20(32)29-9-13-11-6-12(15(24)8-11)16(13)23(29,21(27)33)14(18(26)30)7-10-4-5-28-19(10)31/h10-17H,4-9,25H2,1-3H3,(H2,26,30)(H2,27,33)(H,28,31)/t10-,11?,12?,13?,14-,15?,16?,17-,23?/m1/s1
InChIKeyRJVRIOPJFOJZTC-KZYYGEHCSA-N
XLogP-0.34
TPSA161.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167425077
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
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
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
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166112267
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
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide;prop-1-ene
CID 166112266
[1-[(1S,2R,3S,6R,7S,9R)-3-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 174207464
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
methyl N-[(2S)-1-[(1S,2R,3S,6R,7S,9R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170671890
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[C@H](N)C(=O)N1CC2C3CC(F)C(C3)C2C1(C(N)=O)[C@H](C[C@H]1CCNC1=O)C(N)=O.
What is the InChIKey of 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?
The InChIKey is RJVRIOPJFOJZTC-KZYYGEHCSA-N. The full InChI is InChI=1S/C23H36FN5O4/c1-22(2,3)17(25)20(32)29-9-13-11-6-12(15(24)8-11)16(13)23(29,21(27)33)14(18(26)30)7-10-4-5-28-19(10)31/h10-17H,4-9,25H2,1-3H3,(H2,26,30)(H2,27,33)(H,28,31)/t10-,11?,12?,13?,14-,15?,16?,17-,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 465.57 g/mol, XLogP of -0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167424859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).