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

C29H37N3O8 — CID 18069337

IUPACmethyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(O)cc1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C29H37N3O8/c1-17-14-23(17)32(25(19-8-12-21(34)13-9-19)26(36)30-16-24(35)39-5)27(37)22(31-28(38)40-29(2,3)4)15-18-6-10-20(33)11-7-18/h6-13,17,22-23,25,33-34H,14-16H2,1-5H3,(H,30,36)(H,31,38)
InChIKeyKRAOXUUTAAMSPS-UHFFFAOYSA-N
MW555.63 g/mol
LogP2.80
Rot. Bonds10

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

methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate (PubChem CID 18069337) has the molecular formula C29H37N3O8 and a molecular weight of 555.63 g/mol. Its IUPAC name is methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate
PubChem CID18069337
Molecular FormulaC29H37N3O8
Molecular Weight555.63 g/mol
Exact Mass555.26
IUPAC Namemethyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(O)cc1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C29H37N3O8/c1-17-14-23(17)32(25(19-8-12-21(34)13-9-19)26(36)30-16-24(35)39-5)27(37)22(31-28(38)40-29(2,3)4)15-18-6-10-20(33)11-7-18/h6-13,17,22-23,25,33-34H,14-16H2,1-5H3,(H,30,36)(H,31,38)
InChIKeyKRAOXUUTAAMSPS-UHFFFAOYSA-N
XLogP2.80
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[2-(3-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate
CID 18069322
methyl 2-[[2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18215339
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215415
methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18057997
methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18215354
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069344
methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18069067
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069399
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069459
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069509
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215425
methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18215519

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate (CID 18069337) is methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(O)cc1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CC1C.
What is the InChIKey of methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate?
The InChIKey is KRAOXUUTAAMSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O8/c1-17-14-23(17)32(25(19-8-12-21(34)13-9-19)26(36)30-16-24(35)39-5)27(37)22(31-28(38)40-29(2,3)4)15-18-6-10-20(33)11-7-18/h6-13,17,22-23,25,33-34H,14-16H2,1-5H3,(H,30,36)(H,31,38).
What are the key properties of methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate?
methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate has a molecular weight of 555.63 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 18069337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).