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

C24H21F3N5NaO6 — CID 70215921

IUPACsodium (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
SMILESNC(=O)c1ccc(NC(=O)N2CCC3C(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)[O-])N4C(=O)[C@@H]2[C@@H]34)cc1.[Na+]
InChIInChI=1S/C24H22F3N5O6.Na/c25-24(26,27)10-30-7-5-12(20(30)34)9-15-14-6-8-31(18-16(14)32(21(18)35)17(15)22(36)37)23(38)29-13-3-1-11(2-4-13)19(28)33;/h1-4,9,14,16,18H,5-8,10H2,(H2,28,33)(H,29,38)(H,36,37);/q;+1/p-1/b12-9+;/t14?,16-,18+;/m1./s1
InChIKeyLTNIFZUPPUYJFY-WYZNEQDGSA-M
MW555.45 g/mol
LogP-3.04
Rot. Bonds5

About 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

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 (PubChem CID 70215921) has the molecular formula C24H21F3N5NaO6 and a molecular weight of 555.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID70215921
Molecular FormulaC24H21F3N5NaO6
Molecular Weight555.45 g/mol
Exact Mass555.13
IUPAC Namesodium (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
SMILESNC(=O)c1ccc(NC(=O)N2CCC3C(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)[O-])N4C(=O)[C@@H]2[C@@H]34)cc1.[Na+]
InChIInChI=1S/C24H22F3N5O6.Na/c25-24(26,27)10-30-7-5-12(20(30)34)9-15-14-6-8-31(18-16(14)32(21(18)35)17(15)22(36)37)23(38)29-13-3-1-11(2-4-13)19(28)33;/h1-4,9,14,16,18H,5-8,10H2,(H2,28,33)(H,29,38)(H,36,37);/q;+1/p-1/b12-9+;/t14?,16-,18+;/m1./s1
InChIKeyLTNIFZUPPUYJFY-WYZNEQDGSA-M
XLogP-3.04
TPSA156.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 5-3.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3(RS)-[[4-(carboxymethylaminocarbonyl)phenylaminocarbonyl]-L-valyl-L-prolyl]amino-1,1,1-trifluoro-2-oxo-4-methylpentane
CID 70051906
(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
(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
(1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70218464
sodium (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-9-(2,2,2-trifluoroacetyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
CID 88216894
sodium;(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;hydride
CID 173280582
Methyl 2-[[4-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]benzoyl]amino]acetate
CID 56467244
Methyl 3-[[4-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]benzoyl]amino]propanoate
CID 56468437
(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 59952965
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(2,2,2-trifluoroethyl)azetidine-1-carboxamide
CID 167768063
sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
CID 67769720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1ccc(NC(=O)N2CCC3C(/C=C4\CCN(CC(F)(F)F)C4=O)=C(C(=O)[O-])N4C(=O)[C@@H]2[C@@H]34)cc1.[Na+].
What is the InChIKey of 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?
The InChIKey is LTNIFZUPPUYJFY-WYZNEQDGSA-M. The full InChI is InChI=1S/C24H22F3N5O6.Na/c25-24(26,27)10-30-7-5-12(20(30)34)9-15-14-6-8-31(18-16(14)32(21(18)35)17(15)22(36)37)23(38)29-13-3-1-11(2-4-13)19(28)33;/h1-4,9,14,16,18H,5-8,10H2,(H2,28,33)(H,29,38)(H,36,37);/q;+1/p-1/b12-9+;/t14?,16-,18+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 555.45 g/mol, XLogP of -3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70215921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).