(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

C21H31F2N5O5S — CID 164517578

IUPAC(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
SMILESCNCCN(C)C(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)NC(=O)C(F)F)[C@H]3[C@H]2C)CN1
InChIInChI=1S/C21H31F2N5O5S/c1-9-14-13(10(2)26-18(29)17(22)23)20(31)28(14)15(21(32)33)16(9)34-11-7-12(25-8-11)19(30)27(4)6-5-24-3/h9-14,17,24-25H,5-8H2,1-4H3,(H,26,29)(H,32,33)/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyUJRATXNVVIQBCC-UYYXNEDZSA-N
MW503.57 g/mol
LogP-0.33
Rot. Bonds10

About (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

(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 (PubChem CID 164517578) has the molecular formula C21H31F2N5O5S and a molecular weight of 503.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164517578
Molecular FormulaC21H31F2N5O5S
Molecular Weight503.57 g/mol
Exact Mass503.20
IUPAC Name(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
SMILESCNCCN(C)C(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)NC(=O)C(F)F)[C@H]3[C@H]2C)CN1
InChIInChI=1S/C21H31F2N5O5S/c1-9-14-13(10(2)26-18(29)17(22)23)20(31)28(14)15(21(32)33)16(9)34-11-7-12(25-8-11)19(30)27(4)6-5-24-3/h9-14,17,24-25H,5-8H2,1-4H3,(H,26,29)(H,32,33)/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyUJRATXNVVIQBCC-UYYXNEDZSA-N
XLogP-0.33
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCCN(C)C(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)NC(=O)C(F)F)[C@H]3[C@H]2C)CN1.
What is the InChIKey of (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?
The InChIKey is UJRATXNVVIQBCC-UYYXNEDZSA-N. The full InChI is InChI=1S/C21H31F2N5O5S/c1-9-14-13(10(2)26-18(29)17(22)23)20(31)28(14)15(21(32)33)16(9)34-11-7-12(25-8-11)19(30)27(4)6-5-24-3/h9-14,17,24-25H,5-8H2,1-4H3,(H,26,29)(H,32,33)/t9-,10-,11+,12+,13-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.57 g/mol, XLogP of -0.33, 10 rotatable bonds, 4 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]-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 is sourced from PubChem (CID 164517578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).