ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate

C30H49N3O6 — CID 18046941

About ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18046941) has the molecular formula C30H49N3O6 and a molecular weight of 547.74 g/mol. Its IUPAC name is ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18046941
• Molecular Formula: C30H49N3O6
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.36
• IUPAC Name: ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C30H49N3O6/c1-12-38-24(34)16-17-31-26(35)25(22-15-13-14-20(4)21(22)5)33(29(6,7)8)27(36)23(18-19(2)3)32-28(37)39-30(9,10)11/h13-15,19,23,25H,12,16-18H2,1-11H3,(H,31,35)(H,32,37)
• InChIKey: JIWYGJXMDRXJRH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate (CID 18046941) is ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C.

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

The InChIKey is JIWYGJXMDRXJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O6/c1-12-38-24(34)16-17-31-26(35)25(22-15-13-14-20(4)21(22)5)33(29(6,7)8)27(36)23(18-19(2)3)32-28(37)39-30(9,10)11/h13-15,19,23,25H,12,16-18H2,1-11H3,(H,31,35)(H,32,37).

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

ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 547.74 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18046941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).