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

C28H45N3O6 — CID 18047167

IUPACmethyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
SMILESCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(CC)cc1
InChIInChI=1S/C28H45N3O6/c1-9-11-16-31(26(34)22(17-19(3)4)30-27(35)37-28(5,6)7)24(25(33)29-18-23(32)36-8)21-14-12-20(10-2)13-15-21/h12-15,19,22,24H,9-11,16-18H2,1-8H3,(H,29,33)(H,30,35)
InChIKeyMKQXAXHYSJKCEY-UHFFFAOYSA-N
MW519.68 g/mol
LogP4.15
Rot. Bonds13

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

methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate (PubChem CID 18047167) 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-(4-ethylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
PubChem CID18047167
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-(4-ethylphenyl)acetyl]amino]acetate
SMILESCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(CC)cc1
InChIInChI=1S/C28H45N3O6/c1-9-11-16-31(26(34)22(17-19(3)4)30-27(35)37-28(5,6)7)24(25(33)29-18-23(32)36-8)21-14-12-20(10-2)13-15-21/h12-15,19,22,24H,9-11,16-18H2,1-8H3,(H,29,33)(H,30,35)
InChIKeyMKQXAXHYSJKCEY-UHFFFAOYSA-N
XLogP4.15
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049152
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-[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-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate
CID 18049012
methyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18036907
methyl 2-[[2-(4-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
CID 18045682
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18045652
methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18047092
ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18048876
methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate
CID 18047257
methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18014677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate (CID 18047167) is methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate is CCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(CC)cc1.
What is the InChIKey of methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The InChIKey is MKQXAXHYSJKCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-9-11-16-31(26(34)22(17-19(3)4)30-27(35)37-28(5,6)7)24(25(33)29-18-23(32)36-8)21-14-12-20(10-2)13-15-21/h12-15,19,22,24H,9-11,16-18H2,1-8H3,(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-(4-ethylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate has a molecular weight of 519.68 g/mol, XLogP of 4.15, 13 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-(4-ethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18047167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).