methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate

C30H41N3O7 — CID 18068902

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

methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate (PubChem CID 18068902) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate
• PubChem CID: 18068902
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C30H41N3O7/c1-18(2)33(26(27(36)31-17-25(35)39-8)22-12-9-19(3)20(4)15-22)28(37)24(32-29(38)40-30(5,6)7)16-21-10-13-23(34)14-11-21/h9-15,18,24,26,34H,16-17H2,1-8H3,(H,31,36)(H,32,38)
• InChIKey: ZDYFGFFBBQYTBM-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate (CID 18068902) is methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)C.

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

The InChIKey is ZDYFGFFBBQYTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-18(2)33(26(27(36)31-17-25(35)39-8)22-12-9-19(3)20(4)15-22)28(37)24(32-29(38)40-30(5,6)7)16-21-10-13-23(34)14-11-21/h9-15,18,24,26,34H,16-17H2,1-8H3,(H,31,36)(H,32,38).

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

methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate has a molecular weight of 555.67 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate is sourced from PubChem (CID 18068902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).