methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate

C27H43N3O6 — CID 18041572

About methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18041572) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18041572
• Molecular Formula: C27H43N3O6
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.32
• IUPAC Name: methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
• SMILES: CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C
• InChI: InChI=1S/C27H43N3O6/c1-10-11-14-30(25(33)22(17(2)3)29-26(34)36-27(6,7)8)23(24(32)28-16-21(31)35-9)20-15-18(4)12-13-19(20)5/h12-13,15,17,22-23H,10-11,14,16H2,1-9H3,(H,28,32)(H,29,34)
• InChIKey: WANDAKKCSLVYES-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate (CID 18041572) is methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate is CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C.

What is the InChIKey of methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate?

The InChIKey is WANDAKKCSLVYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-10-11-14-30(25(33)22(17(2)3)29-26(34)36-27(6,7)8)23(24(32)28-16-21(31)35-9)20-15-18(4)12-13-19(20)5/h12-13,15,17,22-23H,10-11,14,16H2,1-9H3,(H,28,32)(H,29,34).

What are the key properties of methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 505.66 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18041572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).