ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate

C26H41N3O6S — CID 18026751

About ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate (PubChem CID 18026751) has the molecular formula C26H41N3O6S and a molecular weight of 523.70 g/mol. Its IUPAC name is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18026751
• Molecular Formula: C26H41N3O6S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.27
• IUPAC Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H41N3O6S/c1-9-34-21(30)12-14-27-23(31)22(19-16-17(2)10-11-18(19)3)29(7)24(32)20(13-15-36-8)28-25(33)35-26(4,5)6/h10-11,16,20,22H,9,12-15H2,1-8H3,(H,27,31)(H,28,33)
• InChIKey: XGRHQZPNRIVPHO-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate (CID 18026751) is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?

The InChIKey is XGRHQZPNRIVPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O6S/c1-9-34-21(30)12-14-27-23(31)22(19-16-17(2)10-11-18(19)3)29(7)24(32)20(13-15-36-8)28-25(33)35-26(4,5)6/h10-11,16,20,22H,9,12-15H2,1-8H3,(H,27,31)(H,28,33).

What are the key properties of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate has a molecular weight of 523.70 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18026751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).