ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate

C29H47N3O6 — CID 18022956

About ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate (PubChem CID 18022956) has the molecular formula C29H47N3O6 and a molecular weight of 533.71 g/mol. Its IUPAC name is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
• PubChem CID: 18022956
• Molecular Formula: C29H47N3O6
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.35
• IUPAC Name: ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
• SMILES: CCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCC(=O)OCC)c1cc(C)cc(C)c1
• InChI: InChI=1S/C29H47N3O6/c1-10-15-32(27(35)24(21(6)11-2)31-28(36)38-29(7,8)9)25(22-17-19(4)16-20(5)18-22)26(34)30-14-13-23(33)37-12-3/h16-18,21,24-25H,10-15H2,1-9H3,(H,30,34)(H,31,36)
• InChIKey: JXWWHGVBMWAPNS-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate (CID 18022956) is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate is CCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCC(=O)OCC)c1cc(C)cc(C)c1.

What is the InChIKey of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate?

The InChIKey is JXWWHGVBMWAPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O6/c1-10-15-32(27(35)24(21(6)11-2)31-28(36)38-29(7,8)9)25(22-17-19(4)16-20(5)18-22)26(34)30-14-13-23(33)37-12-3/h16-18,21,24-25H,10-15H2,1-9H3,(H,30,34)(H,31,36).

What are the key properties of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate?

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate has a molecular weight of 533.71 g/mol, XLogP of 4.59, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18022956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).