tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate

C39H59N3O6 — CID 18025025

About tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18025025) has the molecular formula C39H59N3O6 and a molecular weight of 665.92 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18025025
• Molecular Formula: C39H59N3O6
• Molecular Weight: 665.92 g/mol
• Exact Mass: 665.44
• IUPAC Name: tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1c(C)cccc1C
• InChI: InChI=1S/C39H59N3O6/c1-12-14-18-24-42(35(44)32(26(3)13-2)41-37(46)48-39(9,10)11)33(31-27(4)20-19-21-28(31)5)34(43)40-30(36(45)47-38(6,7)8)25-29-22-16-15-17-23-29/h15-17,19-23,26,30,32-33H,12-14,18,24-25H2,1-11H3,(H,40,43)(H,41,46)
• InChIKey: VKVGXFDMYMOAQB-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.92
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate (CID 18025025) is tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate is CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)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-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is VKVGXFDMYMOAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N3O6/c1-12-14-18-24-42(35(44)32(26(3)13-2)41-37(46)48-39(9,10)11)33(31-27(4)20-19-21-28(31)5)34(43)40-30(36(45)47-38(6,7)8)25-29-22-16-15-17-23-29/h15-17,19-23,26,30,32-33H,12-14,18,24-25H2,1-11H3,(H,40,43)(H,41,46).

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

tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 665.92 g/mol, XLogP of 7.37, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18025025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).