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

C19H26F2N4O5S — CID 155117883

IUPAC(4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N1C[C@@H](N)C[C@H]1CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)NC(=O)C(F)F)[C@H]2[C@H]1C
InChIInChI=1S/C19H26F2N4O5S/c1-7-13-12(8(2)23-17(27)16(20)21)18(28)25(13)14(19(29)30)15(7)31-6-11-4-10(22)5-24(11)9(3)26/h7-8,10-13,16H,4-6,22H2,1-3H3,(H,23,27)(H,29,30)/t7-,8-,10+,11+,12-,13-/m1/s1
InChIKeyATDKVVKCEPMWTN-PFWIPMOTSA-N
MW460.50 g/mol
LogP0.21
Rot. Bonds7

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

(4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155117883) has the molecular formula C19H26F2N4O5S and a molecular weight of 460.50 g/mol. Its IUPAC name is (4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155117883
Molecular FormulaC19H26F2N4O5S
Molecular Weight460.50 g/mol
Exact Mass460.16
IUPAC Name(4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N1C[C@@H](N)C[C@H]1CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)NC(=O)C(F)F)[C@H]2[C@H]1C
InChIInChI=1S/C19H26F2N4O5S/c1-7-13-12(8(2)23-17(27)16(20)21)18(28)25(13)14(19(29)30)15(7)31-6-11-4-10(22)5-24(11)9(3)26/h7-8,10-13,16H,4-6,22H2,1-3H3,(H,23,27)(H,29,30)/t7-,8-,10+,11+,12-,13-/m1/s1
InChIKeyATDKVVKCEPMWTN-PFWIPMOTSA-N
XLogP0.21
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155117883) is (4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)N1C[C@@H](N)C[C@H]1CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)NC(=O)C(F)F)[C@H]2[C@H]1C.
What is the InChIKey of (4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ATDKVVKCEPMWTN-PFWIPMOTSA-N. The full InChI is InChI=1S/C19H26F2N4O5S/c1-7-13-12(8(2)23-17(27)16(20)21)18(28)25(13)14(19(29)30)15(7)31-6-11-4-10(22)5-24(11)9(3)26/h7-8,10-13,16H,4-6,22H2,1-3H3,(H,23,27)(H,29,30)/t7-,8-,10+,11+,12-,13-/m1/s1.
What are the key properties of (4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 460.50 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-3-[[(2S,4S)-1-acetyl-4-aminopyrrolidin-2-yl]methylsulfanyl]-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155117883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).