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

C41H63N3O6 — CID 18026135

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

tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18026135) has the molecular formula C41H63N3O6 and a molecular weight of 693.97 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18026135
• Molecular Formula: C41H63N3O6
• Molecular Weight: 693.97 g/mol
• Exact Mass: 693.47
• IUPAC Name: tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C
• InChI: InChI=1S/C41H63N3O6/c1-12-14-15-16-20-26-44(37(46)34(28(3)13-2)43-39(48)50-41(9,10)11)35(32-25-21-22-29(4)30(32)5)36(45)42-33(38(47)49-40(6,7)8)27-31-23-18-17-19-24-31/h17-19,21-25,28,33-35H,12-16,20,26-27H2,1-11H3,(H,42,45)(H,43,48)
• InChIKey: WDPPBAZCFNVMLL-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.97
LogP ≤ 5	8.15
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-(2,3-dimethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18026135) is tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate is CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C.

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

The InChIKey is WDPPBAZCFNVMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N3O6/c1-12-14-15-16-20-26-44(37(46)34(28(3)13-2)43-39(48)50-41(9,10)11)35(32-25-21-22-29(4)30(32)5)36(45)42-33(38(47)49-40(6,7)8)27-31-23-18-17-19-24-31/h17-19,21-25,28,33-35H,12-16,20,26-27H2,1-11H3,(H,42,45)(H,43,48).

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

tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 693.97 g/mol, XLogP of 8.15, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18026135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).