bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate

C38H44N2O10 — CID 174502018

IUPACbis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate
SMILESCOc1ccc(CCC(NOC(=O)C(O)C(O)C(=O)ONC(CCc2ccc(OC)c(OC)c2)c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C38H44N2O10/c1-45-31-21-17-25(23-33(31)47-3)15-19-29(27-11-7-5-8-12-27)39-49-37(43)35(41)36(42)38(44)50-40-30(28-13-9-6-10-14-28)20-16-26-18-22-32(46-2)34(24-26)48-4/h5-14,17-18,21-24,29-30,35-36,39-42H,15-16,19-20H2,1-4H3
InChIKeyAWCKNJLWTHJPNR-UHFFFAOYSA-N
MW688.77 g/mol
LogP4.59
Rot. Bonds19

About bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate

bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate (PubChem CID 174502018) has the molecular formula C38H44N2O10 and a molecular weight of 688.77 g/mol. Its IUPAC name is bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate
PubChem CID174502018
Molecular FormulaC38H44N2O10
Molecular Weight688.77 g/mol
Exact Mass688.30
IUPAC Namebis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate
SMILESCOc1ccc(CCC(NOC(=O)C(O)C(O)C(=O)ONC(CCc2ccc(OC)c(OC)c2)c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C38H44N2O10/c1-45-31-21-17-25(23-33(31)47-3)15-19-29(27-11-7-5-8-12-27)39-49-37(43)35(41)36(42)38(44)50-40-30(28-13-9-6-10-14-28)20-16-26-18-22-32(46-2)34(24-26)48-4/h5-14,17-18,21-24,29-30,35-36,39-42H,15-16,19-20H2,1-4H3
InChIKeyAWCKNJLWTHJPNR-UHFFFAOYSA-N
XLogP4.59
TPSA154.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 51519338
3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461382
2-(3,4-dimethoxyphenyl)ethyl N-(2,2-diphenylacetyl)carbamate
CID 54573334
3-(3,4-dimethoxyphenyl)-2-phenylpropanehydrazide
CID 12722073
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid
CID 57178217
(1R)-4-(3,4-dimethoxyphenyl)-1-phenylbutan-1-amine
CID 174421417
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 51492377
1-benzhydryl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 41327613
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119367699
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate
CID 54530305

Frequently Asked Questions

What is the IUPAC name of bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate?
The IUPAC name of bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate (CID 174502018) is bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate?
The canonical SMILES for bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate is COc1ccc(CCC(NOC(=O)C(O)C(O)C(=O)ONC(CCc2ccc(OC)c(OC)c2)c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate?
The InChIKey is AWCKNJLWTHJPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O10/c1-45-31-21-17-25(23-33(31)47-3)15-19-29(27-11-7-5-8-12-27)39-49-37(43)35(41)36(42)38(44)50-40-30(28-13-9-6-10-14-28)20-16-26-18-22-32(46-2)34(24-26)48-4/h5-14,17-18,21-24,29-30,35-36,39-42H,15-16,19-20H2,1-4H3.
What are the key properties of bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate?
bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate has a molecular weight of 688.77 g/mol, XLogP of 4.59, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 174502018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).