ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

C30H47N3O6 — CID 18046401

About ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18046401) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18046401
• Molecular Formula: C30H47N3O6
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.35
• IUPAC Name: ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C30H47N3O6/c1-9-38-24(34)16-17-31-27(35)26(25-20(4)12-10-13-21(25)5)33(22-14-11-15-22)28(36)23(18-19(2)3)32-29(37)39-30(6,7)8/h10,12-13,19,22-23,26H,9,11,14-18H2,1-8H3,(H,31,35)(H,32,37)
• InChIKey: MTWJDSKDDMJBHO-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (CID 18046401) is ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CCC1.

What is the InChIKey of ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is MTWJDSKDDMJBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O6/c1-9-38-24(34)16-17-31-27(35)26(25-20(4)12-10-13-21(25)5)33(22-14-11-15-22)28(36)23(18-19(2)3)32-29(37)39-30(6,7)8/h10,12-13,19,22-23,26H,9,11,14-18H2,1-8H3,(H,31,35)(H,32,37).

What are the key properties of ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 545.72 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18046401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).