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

C28H45N3O6 — CID 18024427

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

methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18024427) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18024427
• Molecular Formula: C28H45N3O6
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
• SMILES: CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCC(=O)OC)c1cccc(C)c1C
• InChI: InChI=1S/C28H45N3O6/c1-10-12-16-31(26(34)23(18(3)11-2)30-27(35)37-28(6,7)8)24(25(33)29-17-22(32)36-9)21-15-13-14-19(4)20(21)5/h13-15,18,23-24H,10-12,16-17H2,1-9H3,(H,29,33)(H,30,35)
• InChIKey: MNJQXQUCVUSPMK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• 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-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate (CID 18024427) is methyl 2-[[2-[butyl-[3-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-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate is CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCC(=O)OC)c1cccc(C)c1C.

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

The InChIKey is MNJQXQUCVUSPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-10-12-16-31(26(34)23(18(3)11-2)30-27(35)37-28(6,7)8)24(25(33)29-17-22(32)36-9)21-15-13-14-19(4)20(21)5/h13-15,18,23-24H,10-12,16-17H2,1-9H3,(H,29,33)(H,30,35).

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

methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 519.68 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18024427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).