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

C27H43N3O6 — CID 18014287

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

methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate (PubChem CID 18014287) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18014287
• Molecular Formula: C27H43N3O6
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.32
• IUPAC Name: methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1cccc(C)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C27H43N3O6/c1-17(2)13-14-19(4)30(25(33)20(5)29-26(34)36-27(6,7)8)23(21-12-10-11-18(3)15-21)24(32)28-16-22(31)35-9/h10-12,15,17,19-20,23H,13-14,16H2,1-9H3,(H,28,32)(H,29,34)
• InChIKey: IQBOFMDLEOTXBO-UHFFFAOYSA-N
• XLogP: 3.89
• 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	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate (CID 18014287) is methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate.

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

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

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

The InChIKey is IQBOFMDLEOTXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-17(2)13-14-19(4)30(25(33)20(5)29-26(34)36-27(6,7)8)23(21-12-10-11-18(3)15-21)24(32)28-16-22(31)35-9/h10-12,15,17,19-20,23H,13-14,16H2,1-9H3,(H,28,32)(H,29,34).

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

methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate has a molecular weight of 505.66 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18014287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).