[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

C24H34FN5O5 — CID 174207464

IUPAC[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
SMILESCC(C)(C)C(NC(=O)O)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)NC(C#N)C[C@@H]1CCNC1=O)[C@H](F)C3
InChIInChI=1S/C24H34FN5O5/c1-24(2,3)19(29-23(34)35)22(33)30-10-15-12-7-14(16(25)8-12)17(15)18(30)21(32)28-13(9-26)6-11-4-5-27-20(11)31/h11-19,29H,4-8,10H2,1-3H3,(H,27,31)(H,28,32)(H,34,35)/t11-,12-,13?,14+,15+,16+,17-,18-,19?/m0/s1
InChIKeyJKMNVOJGRXLCOP-MLBDHASNSA-N
MW491.56 g/mol
LogP1.02
Rot. Bonds6

About [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

[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 (PubChem CID 174207464) has the molecular formula C24H34FN5O5 and a molecular weight of 491.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID174207464
Molecular FormulaC24H34FN5O5
Molecular Weight491.56 g/mol
Exact Mass491.25
IUPAC Name[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
SMILESCC(C)(C)C(NC(=O)O)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)NC(C#N)C[C@@H]1CCNC1=O)[C@H](F)C3
InChIInChI=1S/C24H34FN5O5/c1-24(2,3)19(29-23(34)35)22(33)30-10-15-12-7-14(16(25)8-12)17(15)18(30)21(32)28-13(9-26)6-11-4-5-27-20(11)31/h11-19,29H,4-8,10H2,1-3H3,(H,27,31)(H,28,32)(H,34,35)/t11-,12-,13?,14+,15+,16+,17-,18-,19?/m0/s1
InChIKeyJKMNVOJGRXLCOP-MLBDHASNSA-N
XLogP1.02
TPSA151.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

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
(1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 175840821
[1-[(2S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 167065163
(1S,2S,3S,6R,7R)-N-[(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 171579210
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167425118
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167425081
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466464
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424854
(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-(8-oxabicyclo[3.2.1]octane-3-carbonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170081227
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2,6-dideuterio-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 167424878
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166149079
tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166149128

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)C(NC(=O)O)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)NC(C#N)C[C@@H]1CCNC1=O)[C@H](F)C3.
What is the InChIKey of [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?
The InChIKey is JKMNVOJGRXLCOP-MLBDHASNSA-N. The full InChI is InChI=1S/C24H34FN5O5/c1-24(2,3)19(29-23(34)35)22(33)30-10-15-12-7-14(16(25)8-12)17(15)18(30)21(32)28-13(9-26)6-11-4-5-27-20(11)31/h11-19,29H,4-8,10H2,1-3H3,(H,27,31)(H,28,32)(H,34,35)/t11-,12-,13?,14+,15+,16+,17-,18-,19?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 491.56 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 174207464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).