ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

C33H53N3O6 — CID 18048576

About ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 18048576) has the molecular formula C33H53N3O6 and a molecular weight of 587.80 g/mol. Its IUPAC name is ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18048576
• Molecular Formula: C33H53N3O6
• Molecular Weight: 587.80 g/mol
• Exact Mass: 587.39
• IUPAC Name: ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• SMILES: C=Cc1cccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1
• InChI: InChI=1S/C33H53N3O6/c1-11-25-14-13-15-26(21-25)29(30(38)34-19-18-28(37)41-12-2)36(24(7)17-16-22(3)4)31(39)27(20-23(5)6)35-32(40)42-33(8,9)10/h11,13-15,21-24,27,29H,1,12,16-20H2,2-10H3,(H,34,38)(H,35,40)
• InChIKey: AWRCGCSGHRBSPO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.80
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (CID 18048576) is ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is C=Cc1cccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1.

What is the InChIKey of ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

The InChIKey is AWRCGCSGHRBSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N3O6/c1-11-25-14-13-15-26(21-25)29(30(38)34-19-18-28(37)41-12-2)36(24(7)17-16-22(3)4)31(39)27(20-23(5)6)35-32(40)42-33(8,9)10/h11,13-15,21-24,27,29H,1,12,16-20H2,2-10H3,(H,34,38)(H,35,40).

What are the key properties of ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 587.80 g/mol, XLogP of 6.03, 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-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18048576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).