ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate

C30H49N3O6 — CID 18020736

IUPACethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate
SMILESCCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)c(C)c1
InChIInChI=1S/C30H49N3O6/c1-8-10-11-12-13-14-19-33(25(34)21-32-29(37)39-30(5,6)7)27(24-16-15-22(3)23(4)20-24)28(36)31-18-17-26(35)38-9-2/h15-16,20,27H,8-14,17-19,21H2,1-7H3,(H,31,36)(H,32,37)
InChIKeyOHFNHZWTIPOAPS-UHFFFAOYSA-N
MW547.74 g/mol
LogP5.13
Rot. Bonds16

About ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate

ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate (PubChem CID 18020736) has the molecular formula C30H49N3O6 and a molecular weight of 547.74 g/mol. Its IUPAC name is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate
PubChem CID18020736
Molecular FormulaC30H49N3O6
Molecular Weight547.74 g/mol
Exact Mass547.36
IUPAC Nameethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate
SMILESCCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)c(C)c1
InChIInChI=1S/C30H49N3O6/c1-8-10-11-12-13-14-19-33(25(34)21-32-29(37)39-30(5,6)7)27(24-16-15-22(3)23(4)20-24)28(36)31-18-17-26(35)38-9-2/h15-16,20,27H,8-14,17-19,21H2,1-7H3,(H,31,36)(H,32,37)
InChIKeyOHFNHZWTIPOAPS-UHFFFAOYSA-N
XLogP5.13
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 55.13
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-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18018741
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020723
tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020770
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020728
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate
CID 18218128
ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18014226
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18058641
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18018456
tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18020450
tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019343
ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18014586
ethyl 3-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18048426

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate (CID 18020736) is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate is CCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate?
The InChIKey is OHFNHZWTIPOAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O6/c1-8-10-11-12-13-14-19-33(25(34)21-32-29(37)39-30(5,6)7)27(24-16-15-22(3)23(4)20-24)28(36)31-18-17-26(35)38-9-2/h15-16,20,27H,8-14,17-19,21H2,1-7H3,(H,31,36)(H,32,37).
What are the key properties of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate?
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate has a molecular weight of 547.74 g/mol, XLogP of 5.13, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18020736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).