methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate

C28H45N3O7 — CID 18025342

About methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (PubChem CID 18025342) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18025342
• Molecular Formula: C28H45N3O7
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.33
• IUPAC Name: methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-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(=O)NCC(=O)OC)c1ccc(O)c(C)c1)C(C)(C)CC
• InChI: InChI=1S/C28H45N3O7/c1-11-17(3)22(30-26(36)38-27(5,6)7)25(35)31(28(8,9)12-2)23(24(34)29-16-21(33)37-10)19-13-14-20(32)18(4)15-19/h13-15,17,22-23,32H,11-12,16H2,1-10H3,(H,29,34)(H,30,36)
• InChIKey: NNBJBBQOMNJUCB-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (CID 18025342) is methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-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(=O)NCC(=O)OC)c1ccc(O)c(C)c1)C(C)(C)CC.

What is the InChIKey of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

The InChIKey is NNBJBBQOMNJUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O7/c1-11-17(3)22(30-26(36)38-27(5,6)7)25(35)31(28(8,9)12-2)23(24(34)29-16-21(33)37-10)19-13-14-20(32)18(4)15-19/h13-15,17,22-23,32H,11-12,16H2,1-10H3,(H,29,34)(H,30,36).

What are the key properties of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate has a molecular weight of 535.68 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18025342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).