(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H29F3N4O6S2 — CID 58062485

IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N(Cc4ccccc4C(F)(F)F)C3)[C@H](C)[C@H]12
InChIInChI=1S/C23H29F3N4O6S2/c1-11-18-17(12(2)31)21(32)30(18)19(22(33)34)20(11)37-15-7-14(8-28-38(27,35)36)29(10-15)9-13-5-3-4-6-16(13)23(24,25)26/h3-6,11-12,14-15,17-18,28,31H,7-10H2,1-2H3,(H,33,34)(H2,27,35,36)/t11-,12-,14+,15+,17-,18-/m1/s1
InChIKeyAUILCEUSRHLRID-USYVXLEZSA-N
MW578.64 g/mol
LogP1.33
Rot. Bonds9

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58062485) has the molecular formula C23H29F3N4O6S2 and a molecular weight of 578.64 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58062485
Molecular FormulaC23H29F3N4O6S2
Molecular Weight578.64 g/mol
Exact Mass578.15
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N(Cc4ccccc4C(F)(F)F)C3)[C@H](C)[C@H]12
InChIInChI=1S/C23H29F3N4O6S2/c1-11-18-17(12(2)31)21(32)30(18)19(22(33)34)20(11)37-15-7-14(8-28-38(27,35)36)29(10-15)9-13-5-3-4-6-16(13)23(24,25)26/h3-6,11-12,14-15,17-18,28,31H,7-10H2,1-2H3,(H,33,34)(H2,27,35,36)/t11-,12-,14+,15+,17-,18-/m1/s1
InChIKeyAUILCEUSRHLRID-USYVXLEZSA-N
XLogP1.33
TPSA153.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-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,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58062485) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N(Cc4ccccc4C(F)(F)F)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is AUILCEUSRHLRID-USYVXLEZSA-N. The full InChI is InChI=1S/C23H29F3N4O6S2/c1-11-18-17(12(2)31)21(32)30(18)19(22(33)34)20(11)37-15-7-14(8-28-38(27,35)36)29(10-15)9-13-5-3-4-6-16(13)23(24,25)26/h3-6,11-12,14-15,17-18,28,31H,7-10H2,1-2H3,(H,33,34)(H2,27,35,36)/t11-,12-,14+,15+,17-,18-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 578.64 g/mol, XLogP of 1.33, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58062485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).