4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine

C47H54N4O10 — CID 138376001

IUPAC4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H39N3O10.C6H15N/c1-50-31-17-13-29(14-18-31)41(28-11-7-4-8-12-28,30-15-19-32(51-2)20-16-30)52-26-34-33(54-38(47)22-21-37(45)46)25-36(53-34)44-24-23-35(43-40(44)49)42-39(48)27-9-5-3-6-10-27;1-4-7(5-2)6-3/h3-20,23-24,33-34,36H,21-22,25-26H2,1-2H3,(H,45,46)(H,42,43,48,49);4-6H2,1-3H3/t33-,34+,36+;/m0./s1
InChIKeyJLYTWGGXOCMFOY-ZJEVONBCSA-N
MW834.97 g/mol
LogP6.93
Rot. Bonds18

About 4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine

4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine (PubChem CID 138376001) has the molecular formula C47H54N4O10 and a molecular weight of 834.97 g/mol. Its IUPAC name is 4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
PubChem CID138376001
Molecular FormulaC47H54N4O10
Molecular Weight834.97 g/mol
Exact Mass834.38
IUPAC Name4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H39N3O10.C6H15N/c1-50-31-17-13-29(14-18-31)41(28-11-7-4-8-12-28,30-15-19-32(51-2)20-16-30)52-26-34-33(54-38(47)22-21-37(45)46)25-36(53-34)44-24-23-35(43-40(44)49)42-39(48)27-9-5-3-6-10-27;1-4-7(5-2)6-3/h3-20,23-24,33-34,36H,21-22,25-26H2,1-2H3,(H,45,46)(H,42,43,48,49);4-6H2,1-3H3/t33-,34+,36+;/m0./s1
InChIKeyJLYTWGGXOCMFOY-ZJEVONBCSA-N
XLogP6.93
TPSA167.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.97
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The IUPAC name of 4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine (CID 138376001) is 4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine.
What is the SMILES notation for 4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The canonical SMILES for 4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine is CCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The InChIKey is JLYTWGGXOCMFOY-ZJEVONBCSA-N. The full InChI is InChI=1S/C41H39N3O10.C6H15N/c1-50-31-17-13-29(14-18-31)41(28-11-7-4-8-12-28,30-15-19-32(51-2)20-16-30)52-26-34-33(54-38(47)22-21-37(45)46)25-36(53-34)44-24-23-35(43-40(44)49)42-39(48)27-9-5-3-6-10-27;1-4-7(5-2)6-3/h3-20,23-24,33-34,36H,21-22,25-26H2,1-2H3,(H,45,46)(H,42,43,48,49);4-6H2,1-3H3/t33-,34+,36+;/m0./s1.
What are the key properties of 4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine has a molecular weight of 834.97 g/mol, XLogP of 6.93, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 138376001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).