methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate

C28H37N3O7 — CID 18066562

IUPACmethyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1cc(C)cc(C)c1)N(C)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O7/c1-17-12-18(2)14-20(13-17)24(25(34)29-16-23(33)37-7)31(6)26(35)22(30-27(36)38-28(3,4)5)15-19-8-10-21(32)11-9-19/h8-14,22,24,32H,15-16H2,1-7H3,(H,29,34)(H,30,36)
InChIKeyIADRAMNVXFKAQQ-UHFFFAOYSA-N
MW527.62 g/mol
LogP2.93
Rot. Bonds9

About methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate

methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate (PubChem CID 18066562) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate
PubChem CID18066562
Molecular FormulaC28H37N3O7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Namemethyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1cc(C)cc(C)c1)N(C)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O7/c1-17-12-18(2)14-20(13-17)24(25(34)29-16-23(33)37-7)31(6)26(35)22(30-27(36)38-28(3,4)5)15-19-8-10-21(32)11-9-19/h8-14,22,24,32H,15-16H2,1-7H3,(H,29,34)(H,30,36)
InChIKeyIADRAMNVXFKAQQ-UHFFFAOYSA-N
XLogP2.93
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18068932
methyl 2-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18212744
methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18068902
methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18210749
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066535
methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18210764
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-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066537
methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate
CID 18069337
methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18214079
tert-butyl N-[1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210079
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate (CID 18066562) is methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cc(C)cc(C)c1)N(C)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate?
The InChIKey is IADRAMNVXFKAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-17-12-18(2)14-20(13-17)24(25(34)29-16-23(33)37-7)31(6)26(35)22(30-27(36)38-28(3,4)5)15-19-8-10-21(32)11-9-19/h8-14,22,24,32H,15-16H2,1-7H3,(H,29,34)(H,30,36).
What are the key properties of methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate?
methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate has a molecular weight of 527.62 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate is sourced from PubChem (CID 18066562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).