methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate

C25H39N3O7 — CID 18045682

IUPACmethyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
SMILESCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C25H39N3O7/c1-8-13-28(23(32)19(14-16(2)3)27-24(33)35-25(4,5)6)21(17-9-11-18(29)12-10-17)22(31)26-15-20(30)34-7/h9-12,16,19,21,29H,8,13-15H2,1-7H3,(H,26,31)(H,27,33)
InChIKeyFRQIOBJFYUXMFZ-UHFFFAOYSA-N
MW493.60 g/mol
LogP2.90
Rot. Bonds11

About methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate

methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate (PubChem CID 18045682) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
PubChem CID18045682
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Namemethyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
SMILESCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C25H39N3O7/c1-8-13-28(23(32)19(14-16(2)3)27-24(33)35-25(4,5)6)21(17-9-11-18(29)12-10-17)22(31)26-15-20(30)34-7/h9-12,16,19,21,29H,8,13-15H2,1-7H3,(H,26,31)(H,27,33)
InChIKeyFRQIOBJFYUXMFZ-UHFFFAOYSA-N
XLogP2.90
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18045652
methyl 2-[[2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18048817
methyl 2-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18043972
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045669
methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18047167
methyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18048217
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-phenylacetyl]amino]acetate
CID 18047587
methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18047092
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate
CID 18049012
methyl 2-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18044257
methyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-phenylacetyl]amino]acetate
CID 18068392
methyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18048427

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate (CID 18045682) is methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate is CCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)cc1.
What is the InChIKey of methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate?
The InChIKey is FRQIOBJFYUXMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-8-13-28(23(32)19(14-16(2)3)27-24(33)35-25(4,5)6)21(17-9-11-18(29)12-10-17)22(31)26-15-20(30)34-7/h9-12,16,19,21,29H,8,13-15H2,1-7H3,(H,26,31)(H,27,33).
What are the key properties of methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate?
methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate has a molecular weight of 493.60 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate is sourced from PubChem (CID 18045682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).