(4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C24H29FN2O7 — CID 161445717

IUPAC(4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1c(O)ccc(C(=O)C[C@H]2CN(CC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@@H]2O)c1F
InChIInChI=1S/C24H29FN2O7/c1-10-15(22(24(33)34)27-21(10)19(12(3)28)23(27)32)8-26-7-13(18(31)9-26)6-17(30)14-4-5-16(29)11(2)20(14)25/h4-5,10,12-13,18-19,21,28-29,31H,6-9H2,1-3H3,(H,33,34)/t10-,12+,13-,18-,19+,21+/m0/s1
InChIKeyNOQADJCXBDXSHI-KRPIJPJOSA-N
MW476.50 g/mol
LogP0.90
Rot. Bonds7

About (4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 161445717) has the molecular formula C24H29FN2O7 and a molecular weight of 476.50 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID161445717
Molecular FormulaC24H29FN2O7
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name(4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1c(O)ccc(C(=O)C[C@H]2CN(CC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@@H]2O)c1F
InChIInChI=1S/C24H29FN2O7/c1-10-15(22(24(33)34)27-21(10)19(12(3)28)23(27)32)8-26-7-13(18(31)9-26)6-17(30)14-4-5-16(29)11(2)20(14)25/h4-5,10,12-13,18-19,21,28-29,31H,6-9H2,1-3H3,(H,33,34)/t10-,12+,13-,18-,19+,21+/m0/s1
InChIKeyNOQADJCXBDXSHI-KRPIJPJOSA-N
XLogP0.90
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-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 (4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 161445717) is (4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1c(O)ccc(C(=O)C[C@H]2CN(CC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@@H]2O)c1F.
What is the InChIKey of (4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NOQADJCXBDXSHI-KRPIJPJOSA-N. The full InChI is InChI=1S/C24H29FN2O7/c1-10-15(22(24(33)34)27-21(10)19(12(3)28)23(27)32)8-26-7-13(18(31)9-26)6-17(30)14-4-5-16(29)11(2)20(14)25/h4-5,10,12-13,18-19,21,28-29,31H,6-9H2,1-3H3,(H,33,34)/t10-,12+,13-,18-,19+,21+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-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, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 161445717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).