(2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid

C44H38F2N2O16 — CID 175215967

IUPAC(2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)OC(=O)[C@@H](OC(=O)c1ccccc1)[C@](OC(=O)c1ccccc1)(C(=O)O)N1C[C@@H](O)[C@H](F)C1)[C@H](OC(=O)c1ccccc1)C(=O)O[C@@H]1CNC[C@H]1F)c1ccccc1
InChIInChI=1S/C44H38F2N2O16/c45-29-21-47-22-32(29)59-40(54)33(60-36(50)25-13-5-1-6-14-25)34(61-37(51)26-15-7-2-8-16-26)41(55)63-42(56)35(62-38(52)27-17-9-3-10-18-27)44(43(57)58,48-23-30(46)31(49)24-48)64-39(53)28-19-11-4-12-20-28/h1-20,29-35,47,49H,21-24H2,(H,57,58)/t29-,30-,31-,32-,33+,34+,35-,44+/m1/s1
InChIKeyIFULGSSTWJZQQH-FNHXNWPQSA-N
MW888.78 g/mol
LogP2.24
Rot. Bonds16

About (2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid

(2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 175215967) has the molecular formula C44H38F2N2O16 and a molecular weight of 888.78 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID175215967
Molecular FormulaC44H38F2N2O16
Molecular Weight888.78 g/mol
Exact Mass888.22
IUPAC Name(2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)OC(=O)[C@@H](OC(=O)c1ccccc1)[C@](OC(=O)c1ccccc1)(C(=O)O)N1C[C@@H](O)[C@H](F)C1)[C@H](OC(=O)c1ccccc1)C(=O)O[C@@H]1CNC[C@H]1F)c1ccccc1
InChIInChI=1S/C44H38F2N2O16/c45-29-21-47-22-32(29)59-40(54)33(60-36(50)25-13-5-1-6-14-25)34(61-37(51)26-15-7-2-8-16-26)41(55)63-42(56)35(62-38(52)27-17-9-3-10-18-27)44(43(57)58,48-23-30(46)31(49)24-48)64-39(53)28-19-11-4-12-20-28/h1-20,29-35,47,49H,21-24H2,(H,57,58)/t29-,30-,31-,32-,33+,34+,35-,44+/m1/s1
InChIKeyIFULGSSTWJZQQH-FNHXNWPQSA-N
XLogP2.24
TPSA247.67 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.78
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid (CID 175215967) is (2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid is O=C(O[C@H](C(=O)OC(=O)[C@@H](OC(=O)c1ccccc1)[C@](OC(=O)c1ccccc1)(C(=O)O)N1C[C@@H](O)[C@H](F)C1)[C@H](OC(=O)c1ccccc1)C(=O)O[C@@H]1CNC[C@H]1F)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is IFULGSSTWJZQQH-FNHXNWPQSA-N. The full InChI is InChI=1S/C44H38F2N2O16/c45-29-21-47-22-32(29)59-40(54)33(60-36(50)25-13-5-1-6-14-25)34(61-37(51)26-15-7-2-8-16-26)41(55)63-42(56)35(62-38(52)27-17-9-3-10-18-27)44(43(57)58,48-23-30(46)31(49)24-48)64-39(53)28-19-11-4-12-20-28/h1-20,29-35,47,49H,21-24H2,(H,57,58)/t29-,30-,31-,32-,33+,34+,35-,44+/m1/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid?
(2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 888.78 g/mol, XLogP of 2.24, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxy-4-[(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoyl]oxy-2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 175215967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).