methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate

C34H49N3O7 — CID 18211874

About methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate

methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate (PubChem CID 18211874) has the molecular formula C34H49N3O7 and a molecular weight of 611.78 g/mol. Its IUPAC name is methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate
• PubChem CID: 18211874
• Molecular Formula: C34H49N3O7
• Molecular Weight: 611.78 g/mol
• Exact Mass: 611.36
• IUPAC Name: methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1c(C)cccc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C34H49N3O7/c1-21(2)13-14-24(5)37(30(31(40)35-20-28(39)43-9)29-22(3)11-10-12-23(29)4)32(41)27(36-33(42)44-34(6,7)8)19-25-15-17-26(38)18-16-25/h10-12,15-18,21,24,27,30,38H,13-14,19-20H2,1-9H3,(H,35,40)(H,36,42)
• InChIKey: MWMMABPFCWZIIB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.78
LogP ≤ 5	5.13
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-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate (CID 18211874) is methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1c(C)cccc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate?

The InChIKey is MWMMABPFCWZIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O7/c1-21(2)13-14-24(5)37(30(31(40)35-20-28(39)43-9)29-22(3)11-10-12-23(29)4)32(41)27(36-33(42)44-34(6,7)8)19-25-15-17-26(38)18-16-25/h10-12,15-18,21,24,27,30,38H,13-14,19-20H2,1-9H3,(H,35,40)(H,36,42).

What are the key properties of methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate?

methyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate has a molecular weight of 611.78 g/mol, XLogP of 5.13, 13 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-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]acetate is sourced from PubChem (CID 18211874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).