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

C28H43N3O6 — CID 18023872

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

methyl 2-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (PubChem CID 18023872) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18023872
• Molecular Formula: C28H43N3O6
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.32
• IUPAC Name: methyl 2-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NCC(=O)OC)c1ccc(C)c(C)c1)C1CC1C
• InChI: InChI=1S/C28H43N3O6/c1-10-16(2)23(30-27(35)37-28(6,7)8)26(34)31(21-14-19(21)5)24(25(33)29-15-22(32)36-9)20-12-11-17(3)18(4)13-20/h11-13,16,19,21,23-24H,10,14-15H2,1-9H3,(H,29,33)(H,30,35)
• InChIKey: FCCAYRONUTWQQB-UHFFFAOYSA-N
• XLogP: 3.81
• 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	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (CID 18023872) is methyl 2-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NCC(=O)OC)c1ccc(C)c(C)c1)C1CC1C.

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

The InChIKey is FCCAYRONUTWQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-10-16(2)23(30-27(35)37-28(6,7)8)26(34)31(21-14-19(21)5)24(25(33)29-15-22(32)36-9)20-12-11-17(3)18(4)13-20/h11-13,16,19,21,23-24H,10,14-15H2,1-9H3,(H,29,33)(H,30,35).

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

methyl 2-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate has a molecular weight of 517.67 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18023872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).