2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide

C26H31FN4O19 — CID 145070022

IUPAC2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(O)(CCC=O)N1C(=O)c2cccc(NC(O)(O)c3cc(C(O)(O)N4C(O)(O)C(O)(O)OC(O)(O)C4(O)O)ccc3F)c2C1(O)O
InChIInChI=1S/C26H31FN4O19/c1-28-18(34)19(35,8-3-9-32)30-17(33)12-4-2-5-15(16(12)22(30,40)41)29-20(36,37)13-10-11(6-7-14(13)27)21(38,39)31-23(42,43)25(46,47)50-26(48,49)24(31,44)45/h2,4-7,9-10,29,35-49H,3,8H2,1H3,(H,28,34)
InChIKeyBYVYUKKTXNPVPZ-UHFFFAOYSA-N
MW722.54 g/mol
LogP-8.02
Rot. Bonds10

About 2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide

2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide (PubChem CID 145070022) has the molecular formula C26H31FN4O19 and a molecular weight of 722.54 g/mol. Its IUPAC name is 2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
PubChem CID145070022
Molecular FormulaC26H31FN4O19
Molecular Weight722.54 g/mol
Exact Mass722.16
IUPAC Name2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(O)(CCC=O)N1C(=O)c2cccc(NC(O)(O)c3cc(C(O)(O)N4C(O)(O)C(O)(O)OC(O)(O)C4(O)O)ccc3F)c2C1(O)O
InChIInChI=1S/C26H31FN4O19/c1-28-18(34)19(35,8-3-9-32)30-17(33)12-4-2-5-15(16(12)22(30,40)41)29-20(36,37)13-10-11(6-7-14(13)27)21(38,39)31-23(42,43)25(46,47)50-26(48,49)24(31,44)45/h2,4-7,9-10,29,35-49H,3,8H2,1H3,(H,28,34)
InChIKeyBYVYUKKTXNPVPZ-UHFFFAOYSA-N
XLogP-8.02
TPSA394.43 Ų
H-Bond Donors17
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.54
LogP ≤ 5-8.02
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide (CID 145070022) is 2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide is CNC(=O)C(O)(CCC=O)N1C(=O)c2cccc(NC(O)(O)c3cc(C(O)(O)N4C(O)(O)C(O)(O)OC(O)(O)C4(O)O)ccc3F)c2C1(O)O.
What is the InChIKey of 2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The InChIKey is BYVYUKKTXNPVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O19/c1-28-18(34)19(35,8-3-9-32)30-17(33)12-4-2-5-15(16(12)22(30,40)41)29-20(36,37)13-10-11(6-7-14(13)27)21(38,39)31-23(42,43)25(46,47)50-26(48,49)24(31,44)45/h2,4-7,9-10,29,35-49H,3,8H2,1H3,(H,28,34).
What are the key properties of 2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide has a molecular weight of 722.54 g/mol, XLogP of -8.02, 10 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[[5-[dihydroxy-(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145070022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).