methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate

C32H45N3O7 — CID 18217409

About methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate (PubChem CID 18217409) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18217409
• Molecular Formula: C32H45N3O7
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.33
• IUPAC Name: methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1cccc(O)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C32H45N3O7/c1-21(2)16-17-22(3)35(28(24-14-11-15-25(36)19-24)29(38)33-20-27(37)41-7)30(39)26(18-23-12-9-8-10-13-23)34-31(40)42-32(4,5)6/h8-15,19,21-22,26,28,36H,16-18,20H2,1-7H3,(H,33,38)(H,34,40)
• InChIKey: UNDLBTKKFKTEMY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate (CID 18217409) is methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cccc(O)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate?

The InChIKey is UNDLBTKKFKTEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-21(2)16-17-22(3)35(28(24-14-11-15-25(36)19-24)29(38)33-20-27(37)41-7)30(39)26(18-23-12-9-8-10-13-23)34-31(40)42-32(4,5)6/h8-15,19,21-22,26,28,36H,16-18,20H2,1-7H3,(H,33,38)(H,34,40).

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

methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate has a molecular weight of 583.73 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18217409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).