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

C28H43N3O6 — CID 18046372

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

methyl 2-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18046372) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is methyl 2-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18046372
• Molecular Formula: C28H43N3O6
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.32
• IUPAC Name: methyl 2-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1cccc(C)c1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C28H43N3O6/c1-17(2)15-22(30-27(35)37-28(5,6)7)26(34)31(20-12-10-13-20)24(25(33)29-16-23(32)36-8)21-14-9-11-18(3)19(21)4/h9,11,14,17,20,22,24H,10,12-13,15-16H2,1-8H3,(H,29,33)(H,30,35)
• InChIKey: UXYLEQUYQNLVEX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate (CID 18046372) is methyl 2-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cccc(C)c1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CCC1.

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

The InChIKey is UXYLEQUYQNLVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-17(2)15-22(30-27(35)37-28(5,6)7)26(34)31(20-12-10-13-20)24(25(33)29-16-23(32)36-8)21-14-9-11-18(3)19(21)4/h9,11,14,17,20,22,24H,10,12-13,15-16H2,1-8H3,(H,29,33)(H,30,35).

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

methyl 2-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 517.67 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18046372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).