methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate

C27H41N3O6 — CID 18040987

About methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate (PubChem CID 18040987) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18040987
• Molecular Formula: C27H41N3O6
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.30
• IUPAC Name: methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1c(C)cccc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1C
• InChI: InChI=1S/C27H41N3O6/c1-15(2)22(29-26(34)36-27(6,7)8)25(33)30(19-13-18(19)5)23(24(32)28-14-20(31)35-9)21-16(3)11-10-12-17(21)4/h10-12,15,18-19,22-23H,13-14H2,1-9H3,(H,28,32)(H,29,34)
• InChIKey: XEPVUKJVOOOCFN-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate (CID 18040987) is methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1c(C)cccc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1C.

What is the InChIKey of methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The InChIKey is XEPVUKJVOOOCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O6/c1-15(2)22(29-26(34)36-27(6,7)8)25(33)30(19-13-18(19)5)23(24(32)28-14-20(31)35-9)21-16(3)11-10-12-17(21)4/h10-12,15,18-19,22-23H,13-14H2,1-9H3,(H,28,32)(H,29,34).

What are the key properties of methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate has a molecular weight of 503.64 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18040987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).