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

C28H45N3O6 — CID 18047527

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

methyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18047527) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is methyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18047527
• Molecular Formula: C28H45N3O6
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: methyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
• SMILES: CCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)c(C)c1
• InChI: InChI=1S/C28H45N3O6/c1-11-20(6)31(26(34)22(14-17(2)3)30-27(35)37-28(7,8)9)24(25(33)29-16-23(32)36-10)21-13-12-18(4)19(5)15-21/h12-13,15,17,20,22,24H,11,14,16H2,1-10H3,(H,29,33)(H,30,35)
• InChIKey: JZGHEWRKYJLQHU-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate (CID 18047527) is methyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate is CCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)c(C)c1.

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

The InChIKey is JZGHEWRKYJLQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-11-20(6)31(26(34)22(14-17(2)3)30-27(35)37-28(7,8)9)24(25(33)29-16-23(32)36-10)21-13-12-18(4)19(5)15-21/h12-13,15,17,20,22,24H,11,14,16H2,1-10H3,(H,29,33)(H,30,35).

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

methyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 519.68 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18047527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).