[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C42H51N3O8 — CID 46836488

IUPAC[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H51N3O8/c1-7-28(2)36(43-40(49)53-41(4,5)6)38(47)52-33-25-35(45-26-29(3)37(46)44-39(45)48)51-34(33)27-50-24-23-42(30-17-11-8-12-18-30,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,26,28,33-36H,7,23-25,27H2,1-6H3,(H,43,49)(H,44,46,48)/t28?,33-,34+,35+,36?/m0/s1
InChIKeyPAGHMQHEJRTNAP-URPHSTFWSA-N
MW725.88 g/mol
LogP6.43
Rot. Bonds14

About [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 46836488) has the molecular formula C42H51N3O8 and a molecular weight of 725.88 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID46836488
Molecular FormulaC42H51N3O8
Molecular Weight725.88 g/mol
Exact Mass725.37
IUPAC Name[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H51N3O8/c1-7-28(2)36(43-40(49)53-41(4,5)6)38(47)52-33-25-35(45-26-29(3)37(46)44-39(45)48)51-34(33)27-50-24-23-42(30-17-11-8-12-18-30,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,26,28,33-36H,7,23-25,27H2,1-6H3,(H,43,49)(H,44,46,48)/t28?,33-,34+,35+,36?/m0/s1
InChIKeyPAGHMQHEJRTNAP-URPHSTFWSA-N
XLogP6.43
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.88
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 46836488) is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is PAGHMQHEJRTNAP-URPHSTFWSA-N. The full InChI is InChI=1S/C42H51N3O8/c1-7-28(2)36(43-40(49)53-41(4,5)6)38(47)52-33-25-35(45-26-29(3)37(46)44-39(45)48)51-34(33)27-50-24-23-42(30-17-11-8-12-18-30,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,26,28,33-36H,7,23-25,27H2,1-6H3,(H,43,49)(H,44,46,48)/t28?,33-,34+,35+,36?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 725.88 g/mol, XLogP of 6.43, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 46836488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).