methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate

C31H41N3O6 — CID 18216329

About methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate (PubChem CID 18216329) has the molecular formula C31H41N3O6 and a molecular weight of 551.68 g/mol. Its IUPAC name is methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
• PubChem CID: 18216329
• Molecular Formula: C31H41N3O6
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.30
• IUPAC Name: methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
• SMILES: C=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)CC)c1
• InChI: InChI=1S/C31H41N3O6/c1-8-21(3)34(27(28(36)32-20-26(35)39-7)24-17-13-16-22(9-2)18-24)29(37)25(19-23-14-11-10-12-15-23)33-30(38)40-31(4,5)6/h9-18,21,25,27H,2,8,19-20H2,1,3-7H3,(H,32,36)(H,33,38)
• InChIKey: HLEXBCPLZFCILD-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate (CID 18216329) is methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate is C=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)CC)c1.

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

The InChIKey is HLEXBCPLZFCILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O6/c1-8-21(3)34(27(28(36)32-20-26(35)39-7)24-17-13-16-22(9-2)18-24)29(37)25(19-23-14-11-10-12-15-23)33-30(38)40-31(4,5)6/h9-18,21,25,27H,2,8,19-20H2,1,3-7H3,(H,32,36)(H,33,38).

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

methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate has a molecular weight of 551.68 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18216329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).