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

C26H41N3O7 — CID 18022747

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

methyl 2-[[2-(2,6-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (PubChem CID 18022747) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is methyl 2-[[2-(2,6-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,6-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18022747
• Molecular Formula: C26H41N3O7
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.29
• IUPAC Name: methyl 2-[[2-(2,6-dimethylphenyl)-2-[2-hydroxyethyl-[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(CCO)C(C(=O)NCC(=O)OC)c1c(C)cccc1C
• InChI: InChI=1S/C26H41N3O7/c1-9-16(2)21(28-25(34)36-26(5,6)7)24(33)29(13-14-30)22(23(32)27-15-19(31)35-8)20-17(3)11-10-12-18(20)4/h10-12,16,21-22,30H,9,13-15H2,1-8H3,(H,27,32)(H,28,34)
• InChIKey: AAAXHLBIXOLKLZ-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-(2,6-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (CID 18022747) is methyl 2-[[2-(2,6-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(2,6-dimethylphenyl)-2-[2-hydroxyethyl-[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(CCO)C(C(=O)NCC(=O)OC)c1c(C)cccc1C.

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

The InChIKey is AAAXHLBIXOLKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O7/c1-9-16(2)21(28-25(34)36-26(5,6)7)24(33)29(13-14-30)22(23(32)27-15-19(31)35-8)20-17(3)11-10-12-18(20)4/h10-12,16,21-22,30H,9,13-15H2,1-8H3,(H,27,32)(H,28,34).

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

methyl 2-[[2-(2,6-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate has a molecular weight of 507.63 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,6-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18022747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).