methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate

C31H51N3O6 — CID 18025837

About methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (PubChem CID 18025837) has the molecular formula C31H51N3O6 and a molecular weight of 561.76 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18025837
• Molecular Formula: C31H51N3O6
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.38
• IUPAC Name: methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[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)CCC(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1C
• InChI: InChI=1S/C31H51N3O6/c1-12-21(5)26(33-30(38)40-31(8,9)10)29(37)34(23(7)15-13-19(2)3)27(28(36)32-18-25(35)39-11)24-16-14-20(4)17-22(24)6/h14,16-17,19,21,23,26-27H,12-13,15,18H2,1-11H3,(H,32,36)(H,33,38)
• InChIKey: SHIGLZWCFQHFJI-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (CID 18025837) is methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[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)CCC(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1C.

What is the InChIKey of methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

The InChIKey is SHIGLZWCFQHFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O6/c1-12-21(5)26(33-30(38)40-31(8,9)10)29(37)34(23(7)15-13-19(2)3)27(28(36)32-18-25(35)39-11)24-16-14-20(4)17-22(24)6/h14,16-17,19,21,23,26-27H,12-13,15,18H2,1-11H3,(H,32,36)(H,33,38).

What are the key properties of methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate has a molecular weight of 561.76 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18025837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).