ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate

C32H45N3O6 — CID 18216478

IUPACethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate
SMILESCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1
InChIInChI=1S/C32H45N3O6/c1-6-8-15-22-35(28(25-18-13-10-14-19-25)29(37)33-21-20-27(36)40-7-2)30(38)26(23-24-16-11-9-12-17-24)34-31(39)41-32(3,4)5/h9-14,16-19,26,28H,6-8,15,20-23H2,1-5H3,(H,33,37)(H,34,39)
InChIKeyPTVPBLBLYIEUDK-UHFFFAOYSA-N
MW567.73 g/mol
LogP4.95
Rot. Bonds15

About ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate

ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate (PubChem CID 18216478) has the molecular formula C32H45N3O6 and a molecular weight of 567.73 g/mol. Its IUPAC name is ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate
PubChem CID18216478
Molecular FormulaC32H45N3O6
Molecular Weight567.73 g/mol
Exact Mass567.33
IUPAC Nameethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate
SMILESCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1
InChIInChI=1S/C32H45N3O6/c1-6-8-15-22-35(28(25-18-13-10-14-19-25)29(37)33-21-20-27(36)40-7-2)30(38)26(23-24-16-11-9-12-17-24)34-31(39)41-32(3,4)5/h9-14,16-19,26,28H,6-8,15,20-23H2,1-5H3,(H,33,37)(H,34,39)
InChIKeyPTVPBLBLYIEUDK-UHFFFAOYSA-N
XLogP4.95
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18217108
ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18217093
ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18217123
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate
CID 18218128
ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18214198
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
CID 18212368
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-phenylacetyl]amino]propanoate
CID 18064116
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210767
tert-butyl N-[1-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215944
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217759
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate (CID 18216478) is ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate is CCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate?
The InChIKey is PTVPBLBLYIEUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O6/c1-6-8-15-22-35(28(25-18-13-10-14-19-25)29(37)33-21-20-27(36)40-7-2)30(38)26(23-24-16-11-9-12-17-24)34-31(39)41-32(3,4)5/h9-14,16-19,26,28H,6-8,15,20-23H2,1-5H3,(H,33,37)(H,34,39).
What are the key properties of ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate?
ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate has a molecular weight of 567.73 g/mol, XLogP of 4.95, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 18216478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).