methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate

C28H37N3O6 — CID 18214484

IUPACmethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate
SMILESCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1
InChIInChI=1S/C28H37N3O6/c1-6-17-31(24(21-15-11-8-12-16-21)25(33)29-19-23(32)36-5)26(34)22(18-20-13-9-7-10-14-20)30-27(35)37-28(2,3)4/h7-16,22,24H,6,17-19H2,1-5H3,(H,29,33)(H,30,35)
InChIKeyQWZFXUUSADGXLI-UHFFFAOYSA-N
MW511.62 g/mol
LogP3.39
Rot. Bonds11

About methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate

methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate (PubChem CID 18214484) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate
PubChem CID18214484
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Namemethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate
SMILESCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1
InChIInChI=1S/C28H37N3O6/c1-6-17-31(24(21-15-11-8-12-16-21)25(33)29-19-23(32)36-5)26(34)22(18-20-13-9-7-10-14-20)30-27(35)37-28(2,3)4/h7-16,22,24H,6,17-19H2,1-5H3,(H,29,33)(H,30,35)
InChIKeyQWZFXUUSADGXLI-UHFFFAOYSA-N
XLogP3.39
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-phenylacetyl]amino]acetate
CID 18068392
methyl 2-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]acetyl]amino]acetate
CID 18214634
methyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]amino]acetate
CID 18212204
methyl 2-[[2-[hexyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18211349
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18212834
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18216179
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18215939
methyl 2-[[2-(2,6-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18217289
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18212879
methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18067252
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210767
ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate
CID 18216478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate (CID 18214484) is methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate is CCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate?
The InChIKey is QWZFXUUSADGXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-6-17-31(24(21-15-11-8-12-16-21)25(33)29-19-23(32)36-5)26(34)22(18-20-13-9-7-10-14-20)30-27(35)37-28(2,3)4/h7-16,22,24H,6,17-19H2,1-5H3,(H,29,33)(H,30,35).
What are the key properties of methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate?
methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate has a molecular weight of 511.62 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate is sourced from PubChem (CID 18214484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).