ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate

C28H45N3O6 — CID 18022836

IUPACethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
SMILESCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1
InChIInChI=1S/C28H45N3O6/c1-9-17-31(26(34)23(20(5)10-2)30-27(35)37-28(6,7)8)24(21-14-12-13-19(4)18-21)25(33)29-16-15-22(32)36-11-3/h12-14,18,20,23-24H,9-11,15-17H2,1-8H3,(H,29,33)(H,30,35)
InChIKeyRUSFKIJBFNHKJN-UHFFFAOYSA-N
MW519.68 g/mol
LogP4.28
Rot. Bonds13

About ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18022836) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
PubChem CID18022836
Molecular FormulaC28H45N3O6
Molecular Weight519.68 g/mol
Exact Mass519.33
IUPAC Nameethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
SMILESCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1
InChIInChI=1S/C28H45N3O6/c1-9-17-31(26(34)23(20(5)10-2)30-27(35)37-28(6,7)8)24(21-14-12-13-19(4)18-21)25(33)29-16-15-22(32)36-11-3/h12-14,18,20,23-24H,9-11,15-17H2,1-8H3,(H,29,33)(H,30,35)
InChIKeyRUSFKIJBFNHKJN-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
CID 18022956
ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
CID 18023031
ethyl 3-[[2-(3-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate
CID 18024861
ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18025431
ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18022641
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025960
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022542
ethyl 3-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18047061
ethyl 3-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18041076
ethyl 3-[[2-(2,6-dimethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18025596
ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18021816
ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18043926

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (CID 18022836) is ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate is CCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1.
What is the InChIKey of ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The InChIKey is RUSFKIJBFNHKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-9-17-31(26(34)23(20(5)10-2)30-27(35)37-28(6,7)8)24(21-14-12-13-19(4)18-21)25(33)29-16-15-22(32)36-11-3/h12-14,18,20,23-24H,9-11,15-17H2,1-8H3,(H,29,33)(H,30,35).
What are the key properties of ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 519.68 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18022836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).