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

C41H53N3O10 — CID 167995313

IUPAC4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](N3CC(C)C(=O)NC3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H38N2O10.C6H15N/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25;1-4-7(5-2)6-3/h4-16,22,28-30H,17-21H2,1-3H3,(H,38,39)(H,36,41,42);4-6H2,1-3H3/t22?,28-,29+,30+;/m0./s1
InChIKeyCTVRUHLDIUUOMM-FFIRKDGOSA-N
MW747.89 g/mol
LogP5.44
Rot. Bonds16

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

4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine (PubChem CID 167995313) has the molecular formula C41H53N3O10 and a molecular weight of 747.89 g/mol. Its IUPAC name is 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
PubChem CID167995313
Molecular FormulaC41H53N3O10
Molecular Weight747.89 g/mol
Exact Mass747.37
IUPAC Name4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](N3CC(C)C(=O)NC3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H38N2O10.C6H15N/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25;1-4-7(5-2)6-3/h4-16,22,28-30H,17-21H2,1-3H3,(H,38,39)(H,36,41,42);4-6H2,1-3H3/t22?,28-,29+,30+;/m0./s1
InChIKeyCTVRUHLDIUUOMM-FFIRKDGOSA-N
XLogP5.44
TPSA153.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The IUPAC name of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine (CID 167995313) is 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine.
What is the SMILES notation for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The canonical SMILES for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine is CCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](N3CC(C)C(=O)NC3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The InChIKey is CTVRUHLDIUUOMM-FFIRKDGOSA-N. The full InChI is InChI=1S/C35H38N2O10.C6H15N/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25;1-4-7(5-2)6-3/h4-16,22,28-30H,17-21H2,1-3H3,(H,38,39)(H,36,41,42);4-6H2,1-3H3/t22?,28-,29+,30+;/m0./s1.
What are the key properties of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine has a molecular weight of 747.89 g/mol, XLogP of 5.44, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 167995313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).