methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate

C34H49N3O8 — CID 18212384

IUPACmethyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate
SMILESCCCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1O
InChIInChI=1S/C34H49N3O8/c1-7-8-9-10-11-12-20-37(29(31(41)35-22-28(39)44-6)26-15-13-14-23(2)30(26)40)32(42)27(36-33(43)45-34(3,4)5)21-24-16-18-25(38)19-17-24/h13-19,27,29,38,40H,7-12,20-22H2,1-6H3,(H,35,41)(H,36,43)
InChIKeyGFPCFQZOYFQSHT-UHFFFAOYSA-N
MW627.78 g/mol
LogP5.06
Rot. Bonds16

About methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate

methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate (PubChem CID 18212384) has the molecular formula C34H49N3O8 and a molecular weight of 627.78 g/mol. Its IUPAC name is methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate
PubChem CID18212384
Molecular FormulaC34H49N3O8
Molecular Weight627.78 g/mol
Exact Mass627.35
IUPAC Namemethyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate
SMILESCCCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1O
InChIInChI=1S/C34H49N3O8/c1-7-8-9-10-11-12-20-37(29(31(41)35-22-28(39)44-6)26-15-13-14-23(2)30(26)40)32(42)27(36-33(43)45-34(3,4)5)21-24-16-18-25(38)19-17-24/h13-19,27,29,38,40H,7-12,20-22H2,1-6H3,(H,35,41)(H,36,43)
InChIKeyGFPCFQZOYFQSHT-UHFFFAOYSA-N
XLogP5.06
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212095
methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]acetate
CID 18036367
methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18217259
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211367
methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate
CID 18212459
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211520
methyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]amino]acetate
CID 18212204
methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18211349
methyl 2-[[2-(2,6-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18217289
methyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18212264
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211579
tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212093

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate (CID 18212384) is methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate is CCCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1O.
What is the InChIKey of methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate?
The InChIKey is GFPCFQZOYFQSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O8/c1-7-8-9-10-11-12-20-37(29(31(41)35-22-28(39)44-6)26-15-13-14-23(2)30(26)40)32(42)27(36-33(43)45-34(3,4)5)21-24-16-18-25(38)19-17-24/h13-19,27,29,38,40H,7-12,20-22H2,1-6H3,(H,35,41)(H,36,43).
What are the key properties of methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate?
methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate has a molecular weight of 627.78 g/mol, XLogP of 5.06, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate is sourced from PubChem (CID 18212384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).