4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine

C76H91N5O19 — CID 159095062

IUPAC4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine
SMILESCCC(=O)CCC(=O)OC[C@@H](COCn1ccc(=O)[nH]c1=O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.CCN(CC)CC.COc1ccc(C(OC[C@H](COCn2ccc(=O)[nH]c2=O)COC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H40N2O9.C34H36N2O10.C6H15N/c1-4-30(39)14-19-34(41)46-23-26(22-45-25-38-21-20-33(40)37-35(38)42)24-47-36(27-8-6-5-7-9-27,28-10-15-31(43-2)16-11-28)29-12-17-32(44-3)18-13-29;1-42-28-12-8-26(9-13-28)34(25-6-4-3-5-7-25,27-10-14-29(43-2)15-11-27)46-22-24(21-45-32(40)17-16-31(38)39)20-44-23-36-19-18-30(37)35-33(36)41;1-4-7(5-2)6-3/h5-13,15-18,20-21,26H,4,14,19,22-25H2,1-3H3,(H,37,40,42);3-15,18-19,24H,16-17,20-23H2,1-2H3,(H,38,39)(H,35,37,41);4-6H2,1-3H3/t26-;24-;/m11./s1
InChIKeyKCOFGDUWEMIPCC-CCUYSARTSA-N
MW1378.58 g/mol
LogP9.36
Rot. Bonds38

About 4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine

4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine (PubChem CID 159095062) has the molecular formula C76H91N5O19 and a molecular weight of 1378.58 g/mol. Its IUPAC name is 4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine.

Molecular Properties

Compound Name4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine
PubChem CID159095062
Molecular FormulaC76H91N5O19
Molecular Weight1378.58 g/mol
Exact Mass1377.63
IUPAC Name4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine
SMILESCCC(=O)CCC(=O)OC[C@@H](COCn1ccc(=O)[nH]c1=O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.CCN(CC)CC.COc1ccc(C(OC[C@H](COCn2ccc(=O)[nH]c2=O)COC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H40N2O9.C34H36N2O10.C6H15N/c1-4-30(39)14-19-34(41)46-23-26(22-45-25-38-21-20-33(40)37-35(38)42)24-47-36(27-8-6-5-7-9-27,28-10-15-31(43-2)16-11-28)29-12-17-32(44-3)18-13-29;1-42-28-12-8-26(9-13-28)34(25-6-4-3-5-7-25,27-10-14-29(43-2)15-11-27)46-22-24(21-45-32(40)17-16-31(38)39)20-44-23-36-19-18-30(37)35-33(36)41;1-4-7(5-2)6-3/h5-13,15-18,20-21,26H,4,14,19,22-25H2,1-3H3,(H,37,40,42);3-15,18-19,24H,16-17,20-23H2,1-2H3,(H,38,39)(H,35,37,41);4-6H2,1-3H3/t26-;24-;/m11./s1
InChIKeyKCOFGDUWEMIPCC-CCUYSARTSA-N
XLogP9.36
TPSA293.77 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.58
LogP ≤ 59.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine?
The IUPAC name of 4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine (CID 159095062) is 4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine.
What is the SMILES notation for 4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine?
The canonical SMILES for 4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine is CCC(=O)CCC(=O)OC[C@@H](COCn1ccc(=O)[nH]c1=O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.CCN(CC)CC.COc1ccc(C(OC[C@H](COCn2ccc(=O)[nH]c2=O)COC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine?
The InChIKey is KCOFGDUWEMIPCC-CCUYSARTSA-N. The full InChI is InChI=1S/C36H40N2O9.C34H36N2O10.C6H15N/c1-4-30(39)14-19-34(41)46-23-26(22-45-25-38-21-20-33(40)37-35(38)42)24-47-36(27-8-6-5-7-9-27,28-10-15-31(43-2)16-11-28)29-12-17-32(44-3)18-13-29;1-42-28-12-8-26(9-13-28)34(25-6-4-3-5-7-25,27-10-14-29(43-2)15-11-27)46-22-24(21-45-32(40)17-16-31(38)39)20-44-23-36-19-18-30(37)35-33(36)41;1-4-7(5-2)6-3/h5-13,15-18,20-21,26H,4,14,19,22-25H2,1-3H3,(H,37,40,42);3-15,18-19,24H,16-17,20-23H2,1-2H3,(H,38,39)(H,35,37,41);4-6H2,1-3H3/t26-;24-;/m11./s1.
What are the key properties of 4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine?
4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine has a molecular weight of 1378.58 g/mol, XLogP of 9.36, 38 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propoxy]-4-oxobutanoic acid;[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl] 4-oxohexanoate;N,N-diethylethanamine is sourced from PubChem (CID 159095062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).