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

C41H51BrN4O15S2 — CID 88740084

IUPAC[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCC(=O)C(O)[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@]2(O)C(=O)COC(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)cc1
InChIInChI=1S/C41H51BrN4O15S2/c1-5-19-44(20-6-2)62(55,56)30-13-9-27(10-14-30)38(51)59-25-32(47)35(49)36-41(54,23-34(61-36)46-24-29(17-18-42)37(50)43-40(46)53)33(48)26-60-39(52)28-11-15-31(16-12-28)63(57,58)45(21-7-3)22-8-4/h9-18,24,34-36,49,54H,5-8,19-23,25-26H2,1-4H3,(H,43,50,53)/b18-17+/t34-,35?,36-,41-/m1/s1
InChIKeyJORWGEVGEZLYGP-JKMSVSCWSA-N
MW983.91 g/mol
LogP2.76
Rot. Bonds23

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

[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate (PubChem CID 88740084) has the molecular formula C41H51BrN4O15S2 and a molecular weight of 983.91 g/mol. Its IUPAC name is [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate
PubChem CID88740084
Molecular FormulaC41H51BrN4O15S2
Molecular Weight983.91 g/mol
Exact Mass982.20
IUPAC Name[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCC(=O)C(O)[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@]2(O)C(=O)COC(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)cc1
InChIInChI=1S/C41H51BrN4O15S2/c1-5-19-44(20-6-2)62(55,56)30-13-9-27(10-14-30)38(51)59-25-32(47)35(49)36-41(54,23-34(61-36)46-24-29(17-18-42)37(50)43-40(46)53)33(48)26-60-39(52)28-11-15-31(16-12-28)63(57,58)45(21-7-3)22-8-4/h9-18,24,34-36,49,54H,5-8,19-23,25-26H2,1-4H3,(H,43,50,53)/b18-17+/t34-,35?,36-,41-/m1/s1
InChIKeyJORWGEVGEZLYGP-JKMSVSCWSA-N
XLogP2.76
TPSA266.05 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.91
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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

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Related Compounds

4-[2-[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]-2-hydroxyacetyl]-N,N-dipropylbenzenesulfonamide
CID 88741391
[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
tert-butyl N-[(2S)-5-amino-1-[(2R,3S,5R)-2-[(3S)-6-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-3-yl]-1,5-dioxopentan-2-yl]carbamate
CID 173430512
5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 173430494
2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid
CID 22838881
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate
CID 173431508
[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate
CID 86645134
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-chlorooxolan-2-yl]methyl ethyl carbonate
CID 87478263
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate
CID 175677241
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 173430672
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 6320071
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate?
The IUPAC name of [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate (CID 88740084) is [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate.
What is the SMILES notation for [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate?
The canonical SMILES for [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCC(=O)C(O)[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@]2(O)C(=O)COC(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)cc1.
What is the InChIKey of [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate?
The InChIKey is JORWGEVGEZLYGP-JKMSVSCWSA-N. The full InChI is InChI=1S/C41H51BrN4O15S2/c1-5-19-44(20-6-2)62(55,56)30-13-9-27(10-14-30)38(51)59-25-32(47)35(49)36-41(54,23-34(61-36)46-24-29(17-18-42)37(50)43-40(46)53)33(48)26-60-39(52)28-11-15-31(16-12-28)63(57,58)45(21-7-3)22-8-4/h9-18,24,34-36,49,54H,5-8,19-23,25-26H2,1-4H3,(H,43,50,53)/b18-17+/t34-,35?,36-,41-/m1/s1.
What are the key properties of [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate?
[3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate has a molecular weight of 983.91 g/mol, XLogP of 2.76, 23 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-[2-[4-(dipropylsulfamoyl)benzoyl]oxyacetyl]-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl] 4-(dipropylsulfamoyl)benzoate is sourced from PubChem (CID 88740084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).