2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

C28H42FN5O12S — CID 70651945

IUPAC2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC(COC(=O)CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C)ON(O)O)ON(O)O
InChIInChI=1S/C28H42FN5O12S/c1-6-22(45-33(38)39)15-23(46-34(40)41)16-44-25(37)14-21(36)13-20(35)11-12-24-26(17(2)3)30-28(32(4)47(5,42)43)31-27(24)18-7-9-19(29)10-8-18/h7-12,17,20-23,35-36,38-41H,6,13-16H2,1-5H3/b12-11+
InChIKeyNHVGEZVSMBKQMY-VAWYXSNFSA-N
MW691.73 g/mol
LogP2.42
Rot. Bonds19

About 2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 70651945) has the molecular formula C28H42FN5O12S and a molecular weight of 691.73 g/mol. Its IUPAC name is 2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID70651945
Molecular FormulaC28H42FN5O12S
Molecular Weight691.73 g/mol
Exact Mass691.25
IUPAC Name2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC(COC(=O)CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C)ON(O)O)ON(O)O
InChIInChI=1S/C28H42FN5O12S/c1-6-22(45-33(38)39)15-23(46-34(40)41)16-44-25(37)14-21(36)13-20(35)11-12-24-26(17(2)3)30-28(32(4)47(5,42)43)31-27(24)18-7-9-19(29)10-8-18/h7-12,17,20-23,35-36,38-41H,6,13-16H2,1-5H3/b12-11+
InChIKeyNHVGEZVSMBKQMY-VAWYXSNFSA-N
XLogP2.42
TPSA235.78 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.73
LogP ≤ 52.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of 2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 70651945) is 2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for 2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for 2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is CCC(CC(COC(=O)CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C)ON(O)O)ON(O)O.
What is the InChIKey of 2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is NHVGEZVSMBKQMY-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H42FN5O12S/c1-6-22(45-33(38)39)15-23(46-34(40)41)16-44-25(37)14-21(36)13-20(35)11-12-24-26(17(2)3)30-28(32(4)47(5,42)43)31-27(24)18-7-9-19(29)10-8-18/h7-12,17,20-23,35-36,38-41H,6,13-16H2,1-5H3/b12-11+.
What are the key properties of 2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 691.73 g/mol, XLogP of 2.42, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 70651945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).