[4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate

C27H34BrN3O10S — CID 88740157

IUPAC[4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)C(O)[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C27H34BrN3O10S/c1-4-12-30(13-5-2)42(38,39)19-8-6-17(7-9-19)26(36)40-16(3)22(33)23(34)24-20(32)14-21(41-24)31-15-18(10-11-28)25(35)29-27(31)37/h6-11,15-16,20-21,23-24,32,34H,4-5,12-14H2,1-3H3,(H,29,35,37)/b11-10+/t16?,20-,21+,23?,24-/m0/s1
InChIKeyDJKXXJCIOHNPRM-LALHFIBDSA-N
MW672.55 g/mol
LogP1.54
Rot. Bonds13

About [4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate

[4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate (PubChem CID 88740157) has the molecular formula C27H34BrN3O10S and a molecular weight of 672.55 g/mol. Its IUPAC name is [4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate
PubChem CID88740157
Molecular FormulaC27H34BrN3O10S
Molecular Weight672.55 g/mol
Exact Mass671.11
IUPAC Name[4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)C(O)[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C27H34BrN3O10S/c1-4-12-30(13-5-2)42(38,39)19-8-6-17(7-9-19)26(36)40-16(3)22(33)23(34)24-20(32)14-21(41-24)31-15-18(10-11-28)25(35)29-27(31)37/h6-11,15-16,20-21,23-24,32,34H,4-5,12-14H2,1-3H3,(H,29,35,37)/b11-10+/t16?,20-,21+,23?,24-/m0/s1
InChIKeyDJKXXJCIOHNPRM-LALHFIBDSA-N
XLogP1.54
TPSA185.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.55
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate?
The IUPAC name of [4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate (CID 88740157) is [4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate.
What is the SMILES notation for [4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate?
The canonical SMILES for [4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)C(O)[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]2O)cc1.
What is the InChIKey of [4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate?
The InChIKey is DJKXXJCIOHNPRM-LALHFIBDSA-N. The full InChI is InChI=1S/C27H34BrN3O10S/c1-4-12-30(13-5-2)42(38,39)19-8-6-17(7-9-19)26(36)40-16(3)22(33)23(34)24-20(32)14-21(41-24)31-15-18(10-11-28)25(35)29-27(31)37/h6-11,15-16,20-21,23-24,32,34H,4-5,12-14H2,1-3H3,(H,29,35,37)/b11-10+/t16?,20-,21+,23?,24-/m0/s1.
What are the key properties of [4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate?
[4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate has a molecular weight of 672.55 g/mol, XLogP of 1.54, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-4-hydroxy-3-oxobutan-2-yl] 4-(dipropylsulfamoyl)benzoate is sourced from PubChem (CID 88740157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).