(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C24H22F3N5O6 — CID 70215919

IUPAC(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESNC(=O)c1ccc(NC(=O)N2C[C@H]3CC(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)O)N4C(=O)[C@@H]2[C@@H]34)cc1
InChIInChI=1S/C24H22F3N5O6/c25-24(26,27)10-30-6-5-12(20(30)34)7-13-8-14-9-31(18-16(14)32(21(18)35)17(13)22(36)37)23(38)29-15-3-1-11(2-4-15)19(28)33/h1-4,7,14,16,18H,5-6,8-10H2,(H2,28,33)(H,29,38)(H,36,37)/b12-7+/t14-,16-,18+/m1/s1
InChIKeyJRYIODXCZTYXCP-GVDWZFIFSA-N
MW533.46 g/mol
LogP1.29
Rot. Bonds5

About (3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 70215919) has the molecular formula C24H22F3N5O6 and a molecular weight of 533.46 g/mol. Its IUPAC name is (3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID70215919
Molecular FormulaC24H22F3N5O6
Molecular Weight533.46 g/mol
Exact Mass533.15
IUPAC Name(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESNC(=O)c1ccc(NC(=O)N2C[C@H]3CC(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)O)N4C(=O)[C@@H]2[C@@H]34)cc1
InChIInChI=1S/C24H22F3N5O6/c25-24(26,27)10-30-6-5-12(20(30)34)7-13-8-14-9-31(18-16(14)32(21(18)35)17(13)22(36)37)23(38)29-15-3-1-11(2-4-15)19(28)33/h1-4,7,14,16,18H,5-6,8-10H2,(H2,28,33)(H,29,38)(H,36,37)/b12-7+/t14-,16-,18+/m1/s1
InChIKeyJRYIODXCZTYXCP-GVDWZFIFSA-N
XLogP1.29
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid
CID 22893096
4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid
CID 22893098
2-[[4-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetic acid
CID 54111568
sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
CID 59952904
sodium (10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
CID 59952964
(6R,7R)-7-amino-3-[(E)-[1-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67722910
(6R,7R)-7-amino-3-[[1-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67722915
2-[[4-[[(2S)-1-[(2S)-2-(2-amino-4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]benzoyl]amino]acetic acid
CID 67823962
3(RS)-[[4-(carboxymethylaminocarbonyl)phenylaminocarbonyl]-L-valyl-L-prolyl]amino-1,1,1-trifluoro-2-oxo-4-methylpentane
CID 70051906
sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
CID 70215921
(1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
CID 70215922
(3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70215949

Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 70215919) is (3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for (3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is NC(=O)c1ccc(NC(=O)N2C[C@H]3CC(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)O)N4C(=O)[C@@H]2[C@@H]34)cc1.
What is the InChIKey of (3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is JRYIODXCZTYXCP-GVDWZFIFSA-N. The full InChI is InChI=1S/C24H22F3N5O6/c25-24(26,27)10-30-6-5-12(20(30)34)7-13-8-14-9-31(18-16(14)32(21(18)35)17(13)22(36)37)23(38)29-15-3-1-11(2-4-15)19(28)33/h1-4,7,14,16,18H,5-6,8-10H2,(H2,28,33)(H,29,38)(H,36,37)/b12-7+/t14-,16-,18+/m1/s1.
What are the key properties of (3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 533.46 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 70215919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).