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

C28H35FN4O11 — CID 145070721

IUPAC2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-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)N4CC(C)OC(C)C4)ccc3F)c2C1(O)O
InChIInChI=1S/C28H35FN4O11/c1-15-13-32(14-16(2)44-15)27(40,41)17-8-9-20(29)19(12-17)26(38,39)31-21-7-4-6-18-22(21)28(42,43)33(23(18)35)25(37,10-5-11-34)24(36)30-3/h4,6-9,11-12,15-16,31,37-43H,5,10,13-14H2,1-3H3,(H,30,36)
InChIKeyRDMCCLXLEWKPFX-UHFFFAOYSA-N
MW622.60 g/mol
LogP-1.80
Rot. Bonds10

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

2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide (PubChem CID 145070721) has the molecular formula C28H35FN4O11 and a molecular weight of 622.60 g/mol. Its IUPAC name is 2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
PubChem CID145070721
Molecular FormulaC28H35FN4O11
Molecular Weight622.60 g/mol
Exact Mass622.23
IUPAC Name2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-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)N4CC(C)OC(C)C4)ccc3F)c2C1(O)O
InChIInChI=1S/C28H35FN4O11/c1-15-13-32(14-16(2)44-15)27(40,41)17-8-9-20(29)19(12-17)26(38,39)31-21-7-4-6-18-22(21)28(42,43)33(23(18)35)25(37,10-5-11-34)24(36)30-3/h4,6-9,11-12,15-16,31,37-43H,5,10,13-14H2,1-3H3,(H,30,36)
InChIKeyRDMCCLXLEWKPFX-UHFFFAOYSA-N
XLogP-1.80
TPSA232.59 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.60
LogP ≤ 5-1.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide (CID 145070721) is 2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-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-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-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)N4CC(C)OC(C)C4)ccc3F)c2C1(O)O.
What is the InChIKey of 2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
The InChIKey is RDMCCLXLEWKPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O11/c1-15-13-32(14-16(2)44-15)27(40,41)17-8-9-20(29)19(12-17)26(38,39)31-21-7-4-6-18-22(21)28(42,43)33(23(18)35)25(37,10-5-11-34)24(36)30-3/h4,6-9,11-12,15-16,31,37-43H,5,10,13-14H2,1-3H3,(H,30,36).
What are the key properties of 2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide?
2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide has a molecular weight of 622.60 g/mol, XLogP of -1.80, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[[5-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]-dihydroxymethyl]amino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145070721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).