tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate

C39H59N3O7 — CID 18037850

About tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18037850) has the molecular formula C39H59N3O7 and a molecular weight of 681.92 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18037850
• Molecular Formula: C39H59N3O7
• Molecular Weight: 681.92 g/mol
• Exact Mass: 681.44
• IUPAC Name: tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1c(C)cccc1C
• InChI: InChI=1S/C39H59N3O7/c1-10-11-12-13-14-18-24-42(35(45)31(26-43)41-37(47)49-39(7,8)9)33(32-27(2)20-19-21-28(32)3)34(44)40-30(36(46)48-38(4,5)6)25-29-22-16-15-17-23-29/h15-17,19-23,30-31,33,43H,10-14,18,24-26H2,1-9H3,(H,40,44)(H,41,47)
• InChIKey: VXDPGOIATOHJAX-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.92
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate (CID 18037850) is tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate is CCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1c(C)cccc1C.

What is the InChIKey of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is VXDPGOIATOHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N3O7/c1-10-11-12-13-14-18-24-42(35(45)31(26-43)41-37(47)49-39(7,8)9)33(32-27(2)20-19-21-28(32)3)34(44)40-30(36(46)48-38(4,5)6)25-29-22-16-15-17-23-29/h15-17,19-23,30-31,33,43H,10-14,18,24-26H2,1-9H3,(H,40,44)(H,41,47).

What are the key properties of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 681.92 g/mol, XLogP of 6.49, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18037850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).