methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate

C28H45N3O6 — CID 18024652

IUPACmethyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CC)cc1
InChIInChI=1S/C28H45N3O6/c1-10-18(4)23(30-27(35)37-28(6,7)8)26(34)31(19(5)11-2)24(25(33)29-17-22(32)36-9)21-15-13-20(12-3)14-16-21/h13-16,18-19,23-24H,10-12,17H2,1-9H3,(H,29,33)(H,30,35)
InChIKeyJHMHTAWDMHRDEU-UHFFFAOYSA-N
MW519.68 g/mol
LogP4.15
Rot. Bonds12

About methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate (PubChem CID 18024652) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
PubChem CID18024652
Molecular FormulaC28H45N3O6
Molecular Weight519.68 g/mol
Exact Mass519.33
IUPAC Namemethyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CC)cc1
InChIInChI=1S/C28H45N3O6/c1-10-18(4)23(30-27(35)37-28(6,7)8)26(34)31(19(5)11-2)24(25(33)29-17-22(32)36-9)21-15-13-20(12-3)14-16-21/h13-16,18-19,23-24H,10-12,17H2,1-9H3,(H,29,33)(H,30,35)
InChIKeyJHMHTAWDMHRDEU-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18058852
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18053152
tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024643
ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]propanoate
CID 18024591
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025779
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18013102
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18054292
methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18038902
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18013244
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022930
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047440
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013239

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate (CID 18024652) is methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate is CCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CC)cc1.
What is the InChIKey of methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The InChIKey is JHMHTAWDMHRDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-10-18(4)23(30-27(35)37-28(6,7)8)26(34)31(19(5)11-2)24(25(33)29-17-22(32)36-9)21-15-13-20(12-3)14-16-21/h13-16,18-19,23-24H,10-12,17H2,1-9H3,(H,29,33)(H,30,35).
What are the key properties of methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[butan-2-yl-[3-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, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18024652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).