[(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate

C55H53N3O11S — CID 177430583

IUPAC[(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(O[C@H](CCOS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H53N3O11S/c1-35-18-28-42(29-19-35)70(62,63)67-31-30-49(69-55(37-12-6-5-7-13-37,38-20-24-40(64-3)25-21-38)39-22-26-41(65-4)27-23-39)51-48(32-50(68-51)58-33-36(2)52(59)57-53(58)60)56-54(61)66-34-47-45-16-10-8-14-43(45)44-15-9-11-17-46(44)47/h5-29,33,47-51H,30-32,34H2,1-4H3,(H,56,61)(H,57,59,60)/t48?,49-,50-,51+/m1/s1
InChIKeyVYBOVCWQNDAMGA-FLICXDHUSA-N
MW964.11 g/mol
LogP8.54
Rot. Bonds17

About [(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate

[(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 177430583) has the molecular formula C55H53N3O11S and a molecular weight of 964.11 g/mol. Its IUPAC name is [(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate
PubChem CID177430583
Molecular FormulaC55H53N3O11S
Molecular Weight964.11 g/mol
Exact Mass963.34
IUPAC Name[(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(O[C@H](CCOS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H53N3O11S/c1-35-18-28-42(29-19-35)70(62,63)67-31-30-49(69-55(37-12-6-5-7-13-37,38-20-24-40(64-3)25-21-38)39-22-26-41(65-4)27-23-39)51-48(32-50(68-51)58-33-36(2)52(59)57-53(58)60)56-54(61)66-34-47-45-16-10-8-14-43(45)44-15-9-11-17-46(44)47/h5-29,33,47-51H,30-32,34H2,1-4H3,(H,56,61)(H,57,59,60)/t48?,49-,50-,51+/m1/s1
InChIKeyVYBOVCWQNDAMGA-FLICXDHUSA-N
XLogP8.54
TPSA173.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.11
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate (CID 177430583) is [(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate is COc1ccc(C(O[C@H](CCOS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is VYBOVCWQNDAMGA-FLICXDHUSA-N. The full InChI is InChI=1S/C55H53N3O11S/c1-35-18-28-42(29-19-35)70(62,63)67-31-30-49(69-55(37-12-6-5-7-13-37,38-20-24-40(64-3)25-21-38)39-22-26-41(65-4)27-23-39)51-48(32-50(68-51)58-33-36(2)52(59)57-53(58)60)56-54(61)66-34-47-45-16-10-8-14-43(45)44-15-9-11-17-46(44)47/h5-29,33,47-51H,30-32,34H2,1-4H3,(H,56,61)(H,57,59,60)/t48?,49-,50-,51+/m1/s1.
What are the key properties of [(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate?
[(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 964.11 g/mol, XLogP of 8.54, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(2S,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 177430583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).