(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H26F2N4O6S — CID 155117739

IUPAC(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)C(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCO)C3)[C@H](C)[C@H]12
InChIInChI=1S/C19H26F2N4O6S/c1-7-12-11(8(2)24-17(28)15(20)21)18(29)25(12)13(19(30)31)14(7)32-9-5-10(23-6-9)16(27)22-3-4-26/h7-12,15,23,26H,3-6H2,1-2H3,(H,22,27)(H,24,28)(H,30,31)/t7-,8-,9+,10+,11-,12-/m1/s1
InChIKeyRTZGCTWIMTWJGS-PQTSNVLCSA-N
MW476.50 g/mol
LogP-0.90
Rot. Bonds9

About (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155117739) has the molecular formula C19H26F2N4O6S and a molecular weight of 476.50 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155117739
Molecular FormulaC19H26F2N4O6S
Molecular Weight476.50 g/mol
Exact Mass476.15
IUPAC Name(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)C(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCO)C3)[C@H](C)[C@H]12
InChIInChI=1S/C19H26F2N4O6S/c1-7-12-11(8(2)24-17(28)15(20)21)18(29)25(12)13(19(30)31)14(7)32-9-5-10(23-6-9)16(27)22-3-4-26/h7-12,15,23,26H,3-6H2,1-2H3,(H,22,27)(H,24,28)(H,30,31)/t7-,8-,9+,10+,11-,12-/m1/s1
InChIKeyRTZGCTWIMTWJGS-PQTSNVLCSA-N
XLogP-0.90
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-3-[(3S,5S)-5-[methyl-[2-(methylamino)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517578
(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517507
(4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-3-[(3S,5S)-5-[(3S)-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170348929
(4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(dimethylcarbamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349098
(4R,5S,6R)-3-[(3S,5S)-5-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517517
(4R,5S,6R)-3-[(3S,5S)-5-[[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349286
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15283424
(4R,5R,6R)-6-[(1R)-1-acetamidoethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117882
(4R,5S,6R)-6-[1-[[2-(dimethylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349031
(4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349120
(4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118280
(4R,5S,6R)-6-[(1R)-1-[(3-amino-2,2-difluoropropanoyl)amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517541

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155117739) is (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)C(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCO)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RTZGCTWIMTWJGS-PQTSNVLCSA-N. The full InChI is InChI=1S/C19H26F2N4O6S/c1-7-12-11(8(2)24-17(28)15(20)21)18(29)25(12)13(19(30)31)14(7)32-9-5-10(23-6-9)16(27)22-3-4-26/h7-12,15,23,26H,3-6H2,1-2H3,(H,22,27)(H,24,28)(H,30,31)/t7-,8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 476.50 g/mol, XLogP of -0.90, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155117739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).