ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate

C36H53N3O6 — CID 18217498

About ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate (PubChem CID 18217498) has the molecular formula C36H53N3O6 and a molecular weight of 623.84 g/mol. Its IUPAC name is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18217498
• Molecular Formula: C36H53N3O6
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.39
• IUPAC Name: ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C36H53N3O6/c1-10-44-31(40)18-19-37-33(41)32(29-21-25(4)20-26(5)22-29)39(27(6)17-16-24(2)3)34(42)30(23-28-14-12-11-13-15-28)38-35(43)45-36(7,8)9/h11-15,20-22,24,27,30,32H,10,16-19,23H2,1-9H3,(H,37,41)(H,38,43)
• InChIKey: XTDMACXIMITSHY-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate (CID 18217498) is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

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

The InChIKey is XTDMACXIMITSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O6/c1-10-44-31(40)18-19-37-33(41)32(29-21-25(4)20-26(5)22-29)39(27(6)17-16-24(2)3)34(42)30(23-28-14-12-11-13-15-28)38-35(43)45-36(7,8)9/h11-15,20-22,24,27,30,32H,10,16-19,23H2,1-9H3,(H,37,41)(H,38,43).

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

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate has a molecular weight of 623.84 g/mol, XLogP of 6.20, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18217498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).