(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

C20H29F2N5O5S — CID 170349098

IUPAC(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
SMILESCC(NC(=O)C(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNC(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H29F2N5O5S/c1-8-13-12(9(2)25-17(28)16(21)22)18(29)27(13)14(19(30)31)15(8)33-11-5-10(23-7-11)6-24-20(32)26(3)4/h8-13,16,23H,5-7H2,1-4H3,(H,24,32)(H,25,28)(H,30,31)/t8-,9?,10+,11+,12-,13-/m1/s1
InChIKeyWUJJGDUPLZWICP-VLHJKASMSA-N
MW489.55 g/mol
LogP0.26
Rot. Bonds8

About (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

(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 (PubChem CID 170349098) has the molecular formula C20H29F2N5O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170349098
Molecular FormulaC20H29F2N5O5S
Molecular Weight489.55 g/mol
Exact Mass489.19
IUPAC Name(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
SMILESCC(NC(=O)C(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNC(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H29F2N5O5S/c1-8-13-12(9(2)25-17(28)16(21)22)18(29)27(13)14(19(30)31)15(8)33-11-5-10(23-7-11)6-24-20(32)26(3)4/h8-13,16,23H,5-7H2,1-4H3,(H,24,32)(H,25,28)(H,30,31)/t8-,9?,10+,11+,12-,13-/m1/s1
InChIKeyWUJJGDUPLZWICP-VLHJKASMSA-N
XLogP0.26
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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-(2-hydroxyethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117739
(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,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,6S)-3-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14124510
(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,5R)-5-[(2Z)-2-(dimethylcarbamoylamino)-2-hydroxyiminoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 135442124
(4R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70906812
(4R,6S)-3-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10670922

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(NC(=O)C(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNC(=O)N(C)C)C3)[C@H](C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is WUJJGDUPLZWICP-VLHJKASMSA-N. The full InChI is InChI=1S/C20H29F2N5O5S/c1-8-13-12(9(2)25-17(28)16(21)22)18(29)27(13)14(19(30)31)15(8)33-11-5-10(23-7-11)6-24-20(32)26(3)4/h8-13,16,23H,5-7H2,1-4H3,(H,24,32)(H,25,28)(H,30,31)/t8-,9?,10+,11+,12-,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.55 g/mol, XLogP of 0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170349098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).