5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate

C49H66N2O6 — CID 10306018

IUPAC5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate
SMILESCC(C)N(CCC(c1ccccc1)c1cc(OC(=O)CCCC(=O)Oc2ccc(CO)cc2C(CCN(C(C)C)C(C)C)c2ccccc2)ccc1CO)C(C)C
InChIInChI=1S/C49H66N2O6/c1-34(2)50(35(3)4)28-26-43(39-16-11-9-12-17-39)45-31-42(24-23-41(45)33-53)56-48(54)20-15-21-49(55)57-47-25-22-38(32-52)30-46(47)44(40-18-13-10-14-19-40)27-29-51(36(5)6)37(7)8/h9-14,16-19,22-25,30-31,34-37,43-44,52-53H,15,20-21,26-29,32-33H2,1-8H3
InChIKeyYAJAHTXUIIPKBL-UHFFFAOYSA-N
MW779.07 g/mol
LogP9.63
Rot. Bonds22

About 5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate

5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate (PubChem CID 10306018) has the molecular formula C49H66N2O6 and a molecular weight of 779.07 g/mol. Its IUPAC name is 5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate.

Molecular Properties

Compound Name5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate
PubChem CID10306018
Molecular FormulaC49H66N2O6
Molecular Weight779.07 g/mol
Exact Mass778.49
IUPAC Name5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate
SMILESCC(C)N(CCC(c1ccccc1)c1cc(OC(=O)CCCC(=O)Oc2ccc(CO)cc2C(CCN(C(C)C)C(C)C)c2ccccc2)ccc1CO)C(C)C
InChIInChI=1S/C49H66N2O6/c1-34(2)50(35(3)4)28-26-43(39-16-11-9-12-17-39)45-31-42(24-23-41(45)33-53)56-48(54)20-15-21-49(55)57-47-25-22-38(32-52)30-46(47)44(40-18-13-10-14-19-40)27-29-51(36(5)6)37(7)8/h9-14,16-19,22-25,30-31,34-37,43-44,52-53H,15,20-21,26-29,32-33H2,1-8H3
InChIKeyYAJAHTXUIIPKBL-UHFFFAOYSA-N
XLogP9.63
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.07
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
CID 67240666
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
CID 53258708
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] cyclopropanecarboxylate;hydrochloride
CID 20760553
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
[2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate
CID 174400711
carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid
CID 157314540
3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid
CID 24805080
but-2-enedioic acid;[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 71258122
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 15434420
[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
CID 143591064
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] butanoate;hydrochloride
CID 69133569
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate
CID 10152853

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate?
The IUPAC name of 5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate (CID 10306018) is 5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate.
What is the SMILES notation for 5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate?
The canonical SMILES for 5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate is CC(C)N(CCC(c1ccccc1)c1cc(OC(=O)CCCC(=O)Oc2ccc(CO)cc2C(CCN(C(C)C)C(C)C)c2ccccc2)ccc1CO)C(C)C.
What is the InChIKey of 5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate?
The InChIKey is YAJAHTXUIIPKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66N2O6/c1-34(2)50(35(3)4)28-26-43(39-16-11-9-12-17-39)45-31-42(24-23-41(45)33-53)56-48(54)20-15-21-49(55)57-47-25-22-38(32-52)30-46(47)44(40-18-13-10-14-19-40)27-29-51(36(5)6)37(7)8/h9-14,16-19,22-25,30-31,34-37,43-44,52-53H,15,20-21,26-29,32-33H2,1-8H3.
What are the key properties of 5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate?
5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate has a molecular weight of 779.07 g/mol, XLogP of 9.63, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate is sourced from PubChem (CID 10306018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).