(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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 166466321

IUPAC(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)[C@H](F)C3
InChIInChI=1S/C23H36FN5O4/c1-23(2,3)18(25)22(33)29-9-13-11-6-12(14(24)7-11)16(13)17(29)21(32)28-15(19(26)30)8-10-4-5-27-20(10)31/h10-18H,4-9,25H2,1-3H3,(H2,26,30)(H,27,31)(H,28,32)/t10-,11-,12+,13+,14+,15-,16-,17-,18+/m0/s1
InChIKeyHZLDYYLFHXXSBX-GXNZSLTLSA-N
MW465.57 g/mol
LogP-0.32
Rot. Bonds6

About (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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

(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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 166466321) has the molecular formula C23H36FN5O4 and a molecular weight of 465.57 g/mol. Its IUPAC name is (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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 Name(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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 CID166466321
Molecular FormulaC23H36FN5O4
Molecular Weight465.57 g/mol
Exact Mass465.28
IUPAC Name(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)[C@H](F)C3
InChIInChI=1S/C23H36FN5O4/c1-23(2,3)18(25)22(33)29-9-13-11-6-12(14(24)7-11)16(13)17(29)21(32)28-15(19(26)30)8-10-4-5-27-20(10)31/h10-18H,4-9,25H2,1-3H3,(H2,26,30)(H,27,31)(H,28,32)/t10-,11-,12+,13+,14+,15-,16-,17-,18+/m0/s1
InChIKeyHZLDYYLFHXXSBX-GXNZSLTLSA-N
XLogP-0.32
TPSA147.62 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 ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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

Leritrelvir
CID 167713195
(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 177377783
(1S,2S,3S,6R,7R)-N-[(2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 176452088
(1R,2R,3S,6S,7S)-N-[(1S,2R)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 177865461
(1S,2S,3S,6R,7R)-N-[(2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]-4-[(2S)-4,4,4-trifluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 178269798
(1S,2S,3S,6R,7R)-N-[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]-4-[(2S)-4,4,4-trifluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 178269799
(1S,2S,3S,6R,7R)-N-[(1R,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]-4-[(2S)-4,4,4-trifluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 178409529
4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)hexahydro-3a-methyl-
CID 315726
(1S,2S,3S,6R,7R)-N-[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 166466279
(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 166466312
(1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 166466373
(1S,2S,3S,6R,7R)-N-[(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[5.2.1.02,6]decane-3-carboxamide
CID 166466407

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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 (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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 166466321) is (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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 (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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 (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)[C@H](F)C3.
What is the InChIKey of (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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 HZLDYYLFHXXSBX-GXNZSLTLSA-N. The full InChI is InChI=1S/C23H36FN5O4/c1-23(2,3)18(25)22(33)29-9-13-11-6-12(14(24)7-11)16(13)17(29)21(32)28-15(19(26)30)8-10-4-5-27-20(10)31/h10-18H,4-9,25H2,1-3H3,(H2,26,30)(H,27,31)(H,28,32)/t10-,11-,12+,13+,14+,15-,16-,17-,18+/m0/s1.
What are the key properties of (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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?
(1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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 -0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6R,7S,9R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(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 166466321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).