methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate

C31H46N2O7 — CID 71587371

IUPACmethyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CN(C(=O)CCc2ccc(OCC(O)CNC(C)C)cc2)C(C)C)cc1
InChIInChI=1S/C31H46N2O7/c1-22(2)32-18-26(34)20-39-28-12-6-24(7-13-28)10-16-30(36)33(23(3)4)19-27(35)21-40-29-14-8-25(9-15-29)11-17-31(37)38-5/h6-9,12-15,22-23,26-27,32,34-35H,10-11,16-21H2,1-5H3
InChIKeyJBMBZZIIOOLKLA-UHFFFAOYSA-N
MW558.72 g/mol
LogP3.14
Rot. Bonds18

About methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate

methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate (PubChem CID 71587371) has the molecular formula C31H46N2O7 and a molecular weight of 558.72 g/mol. Its IUPAC name is methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate
PubChem CID71587371
Molecular FormulaC31H46N2O7
Molecular Weight558.72 g/mol
Exact Mass558.33
IUPAC Namemethyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CN(C(=O)CCc2ccc(OCC(O)CNC(C)C)cc2)C(C)C)cc1
InChIInChI=1S/C31H46N2O7/c1-22(2)32-18-26(34)20-39-28-12-6-24(7-13-28)10-16-30(36)33(23(3)4)19-27(35)21-40-29-14-8-25(9-15-29)11-17-31(37)38-5/h6-9,12-15,22-23,26-27,32,34-35H,10-11,16-21H2,1-5H3
InChIKeyJBMBZZIIOOLKLA-UHFFFAOYSA-N
XLogP3.14
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
methyl 3-[4-[3-[[2-[(dihydroxyamino)oxymethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 89013724
methyl 3-[4-[3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-propan-2-ylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 89013739
propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 13040903
methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate
CID 11282169
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 93090283
2,3-dihydroxybutanedioic acid;bis((2R)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
CID 90661400
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate (CID 71587371) is methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCC(O)CN(C(=O)CCc2ccc(OCC(O)CNC(C)C)cc2)C(C)C)cc1.
What is the InChIKey of methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate?
The InChIKey is JBMBZZIIOOLKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O7/c1-22(2)32-18-26(34)20-39-28-12-6-24(7-13-28)10-16-30(36)33(23(3)4)19-27(35)21-40-29-14-8-25(9-15-29)11-17-31(37)38-5/h6-9,12-15,22-23,26-27,32,34-35H,10-11,16-21H2,1-5H3.
What are the key properties of methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate?
methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate has a molecular weight of 558.72 g/mol, XLogP of 3.14, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate is sourced from PubChem (CID 71587371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).