ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

C30H49N3O6 — CID 18014496

About ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 18014496) has the molecular formula C30H49N3O6 and a molecular weight of 547.74 g/mol. Its IUPAC name is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18014496
• Molecular Formula: C30H49N3O6
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.36
• IUPAC Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C30H49N3O6/c1-11-38-25(34)16-17-31-27(35)26(24-18-20(4)13-14-21(24)5)33(22(6)15-12-19(2)3)28(36)23(7)32-29(37)39-30(8,9)10/h13-14,18-19,22-23,26H,11-12,15-17H2,1-10H3,(H,31,35)(H,32,37)
• InChIKey: UJOBZPPKEVRSNO-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (CID 18014496) is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

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

The InChIKey is UJOBZPPKEVRSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O6/c1-11-38-25(34)16-17-31-27(35)26(24-18-20(4)13-14-21(24)5)33(22(6)15-12-19(2)3)28(36)23(7)32-29(37)39-30(8,9)10/h13-14,18-19,22-23,26H,11-12,15-17H2,1-10H3,(H,31,35)(H,32,37).

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

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 547.74 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18014496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).