methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate

C44H48N2O8 — CID 146301568

IUPACmethyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate
SMILESCOC(=O)C(CO)NCc1ccc(/C=C2\CCc3c2cccc3-c2cccc3c2CC/C3=C\c2ccc(CNC(CO)C(=O)OC)c(OC)c2)cc1OC
InChIInChI=1S/C44H48N2O8/c1-51-41-21-27(11-13-31(41)23-45-39(25-47)43(49)53-3)19-29-15-17-37-33(29)7-5-9-35(37)36-10-6-8-34-30(16-18-38(34)36)20-28-12-14-32(42(22-28)52-2)24-46-40(26-48)44(50)54-4/h5-14,19-22,39-40,45-48H,15-18,23-26H2,1-4H3/b29-19+,30-20+
InChIKeyWZYXKSMMAWLTSF-CZYCKNNWSA-N
MW732.87 g/mol
LogP5.59
Rot. Bonds15

About methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate

methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate (PubChem CID 146301568) has the molecular formula C44H48N2O8 and a molecular weight of 732.87 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate
PubChem CID146301568
Molecular FormulaC44H48N2O8
Molecular Weight732.87 g/mol
Exact Mass732.34
IUPAC Namemethyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate
SMILESCOC(=O)C(CO)NCc1ccc(/C=C2\CCc3c2cccc3-c2cccc3c2CC/C3=C\c2ccc(CNC(CO)C(=O)OC)c(OC)c2)cc1OC
InChIInChI=1S/C44H48N2O8/c1-51-41-21-27(11-13-31(41)23-45-39(25-47)43(49)53-3)19-29-15-17-37-33(29)7-5-9-35(37)36-10-6-8-34-30(16-18-38(34)36)20-28-12-14-32(42(22-28)52-2)24-46-40(26-48)44(50)54-4/h5-14,19-22,39-40,45-48H,15-18,23-26H2,1-4H3/b29-19+,30-20+
InChIKeyWZYXKSMMAWLTSF-CZYCKNNWSA-N
XLogP5.59
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate with MolForge

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Related Compounds

methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate
CID 146295470
(2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 146301213
methyl 2-[[6-[(E)-[4-[2-chloro-3-[5-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoate
CID 146301625
methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 175174509
methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate
CID 139239849
2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
CID 164625347
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate
CID 153331921
5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
CID 155385006
(2R)-3-hydroxy-2-[[4-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid
CID 162645242
methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate
CID 121006311

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate (CID 146301568) is methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate is COC(=O)C(CO)NCc1ccc(/C=C2\CCc3c2cccc3-c2cccc3c2CC/C3=C\c2ccc(CNC(CO)C(=O)OC)c(OC)c2)cc1OC.
What is the InChIKey of methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate?
The InChIKey is WZYXKSMMAWLTSF-CZYCKNNWSA-N. The full InChI is InChI=1S/C44H48N2O8/c1-51-41-21-27(11-13-31(41)23-45-39(25-47)43(49)53-3)19-29-15-17-37-33(29)7-5-9-35(37)36-10-6-8-34-30(16-18-38(34)36)20-28-12-14-32(42(22-28)52-2)24-46-40(26-48)44(50)54-4/h5-14,19-22,39-40,45-48H,15-18,23-26H2,1-4H3/b29-19+,30-20+.
What are the key properties of methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate?
methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate has a molecular weight of 732.87 g/mol, XLogP of 5.59, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate is sourced from PubChem (CID 146301568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).