bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate

C32H48N2O8 — CID 68732883

IUPACbis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)CCCCCC(NCCN)C(=O)OC(C)(C)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C32H48N2O8/c1-31(2,22-16-24(37-5)20-25(17-22)38-6)41-29(35)13-11-9-10-12-28(34-15-14-33)30(36)42-32(3,4)23-18-26(39-7)21-27(19-23)40-8/h16-21,28,34H,9-15,33H2,1-8H3
InChIKeyKNOWCXDXDFPRGY-UHFFFAOYSA-N
MW588.74 g/mol
LogP4.85
Rot. Bonds18

About bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate

bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate (PubChem CID 68732883) has the molecular formula C32H48N2O8 and a molecular weight of 588.74 g/mol. Its IUPAC name is bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate.

Molecular Properties

Compound Namebis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate
PubChem CID68732883
Molecular FormulaC32H48N2O8
Molecular Weight588.74 g/mol
Exact Mass588.34
IUPAC Namebis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)CCCCCC(NCCN)C(=O)OC(C)(C)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C32H48N2O8/c1-31(2,22-16-24(37-5)20-25(17-22)38-6)41-29(35)13-11-9-10-12-28(34-15-14-33)30(36)42-32(3,4)23-18-26(39-7)21-27(19-23)40-8/h16-21,28,34H,9-15,33H2,1-8H3
InChIKeyKNOWCXDXDFPRGY-UHFFFAOYSA-N
XLogP4.85
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.74
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate
CID 141238719
2-(3,5-dimethoxyphenyl)propan-2-yl 4-sulfanyl-2-triethoxysilylbutanoate
CID 87574997
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate
CID 87574998
methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate
CID 60964960
2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate
CID 66801800
(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 2729209
tert-butyl 2-(decylamino)decanoate
CID 151255865
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 3749994
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 149432364
dimethyl 2-methylnonanedioate
CID 560319

Frequently Asked Questions

What is the IUPAC name of bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate?
The IUPAC name of bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate (CID 68732883) is bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate.
What is the SMILES notation for bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate?
The canonical SMILES for bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate is COc1cc(OC)cc(C(C)(C)OC(=O)CCCCCC(NCCN)C(=O)OC(C)(C)c2cc(OC)cc(OC)c2)c1.
What is the InChIKey of bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate?
The InChIKey is KNOWCXDXDFPRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O8/c1-31(2,22-16-24(37-5)20-25(17-22)38-6)41-29(35)13-11-9-10-12-28(34-15-14-33)30(36)42-32(3,4)23-18-26(39-7)21-27(19-23)40-8/h16-21,28,34H,9-15,33H2,1-8H3.
What are the key properties of bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate?
bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate has a molecular weight of 588.74 g/mol, XLogP of 4.85, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate is sourced from PubChem (CID 68732883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).