methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate

C28H45N3O6 — CID 18047257

IUPACmethyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate
SMILESCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1c(C)cccc1C
InChIInChI=1S/C28H45N3O6/c1-10-11-15-31(26(34)21(16-18(2)3)30-27(35)37-28(6,7)8)24(25(33)29-17-22(32)36-9)23-19(4)13-12-14-20(23)5/h12-14,18,21,24H,10-11,15-17H2,1-9H3,(H,29,33)(H,30,35)
InChIKeyAUJNPQJJAFCNMH-UHFFFAOYSA-N
MW519.68 g/mol
LogP4.20
Rot. Bonds12

About methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18047257) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate
PubChem CID18047257
Molecular FormulaC28H45N3O6
Molecular Weight519.68 g/mol
Exact Mass519.33
IUPAC Namemethyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate
SMILESCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1c(C)cccc1C
InChIInChI=1S/C28H45N3O6/c1-10-11-15-31(26(34)21(16-18(2)3)30-27(35)37-28(6,7)8)24(25(33)29-17-22(32)36-9)23-19(4)13-12-14-20(23)5/h12-14,18,21,24H,10-11,15-17H2,1-9H3,(H,29,33)(H,30,35)
InChIKeyAUJNPQJJAFCNMH-UHFFFAOYSA-N
XLogP4.20
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045820
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18047617
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045535
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047823
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
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049248
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-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate
CID 18049012
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045818
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-(2,6-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18217289

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate (CID 18047257) is methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate is CCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1c(C)cccc1C.
What is the InChIKey of methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate?
The InChIKey is AUJNPQJJAFCNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-10-11-15-31(26(34)21(16-18(2)3)30-27(35)37-28(6,7)8)24(25(33)29-17-22(32)36-9)23-19(4)13-12-14-20(23)5/h12-14,18,21,24H,10-11,15-17H2,1-9H3,(H,29,33)(H,30,35).
What are the key properties of methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 519.68 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18047257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).