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

C27H43N3O6 — CID 18020167

IUPACmethyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C
InChIInChI=1S/C27H43N3O6/c1-17(2)10-12-20(5)30(22(31)15-29-26(34)36-27(6,7)8)24(25(33)28-16-23(32)35-9)21-13-11-18(3)19(4)14-21/h11,13-14,17,20,24H,10,12,15-16H2,1-9H3,(H,28,33)(H,29,34)
InChIKeyOBPLXLHIFSSCQY-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.81
Rot. Bonds11

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

methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate (PubChem CID 18020167) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
PubChem CID18020167
Molecular FormulaC27H43N3O6
Molecular Weight505.66 g/mol
Exact Mass505.32
IUPAC Namemethyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C
InChIInChI=1S/C27H43N3O6/c1-17(2)10-12-20(5)30(22(31)15-29-26(34)36-27(6,7)8)24(25(33)28-16-23(32)35-9)21-13-11-18(3)19(4)14-21/h11,13-14,17,20,24H,10,12,15-16H2,1-9H3,(H,28,33)(H,29,34)
InChIKeyOBPLXLHIFSSCQY-UHFFFAOYSA-N
XLogP3.81
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18060067
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
CID 18054367
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019015
tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020204
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019974
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020028
methyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
CID 18047527
methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18060112
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019995
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019993
tert-butyl N-[2-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019980
tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate (CID 18020167) is methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C.
What is the InChIKey of methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The InChIKey is OBPLXLHIFSSCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-17(2)10-12-20(5)30(22(31)15-29-26(34)36-27(6,7)8)24(25(33)28-16-23(32)35-9)21-13-11-18(3)19(4)14-21/h11,13-14,17,20,24H,10,12,15-16H2,1-9H3,(H,28,33)(H,29,34).
What are the key properties of methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 505.66 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18020167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).