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

C38H57N3O6 — CID 18024125

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

tert-butyl 2-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18024125) has the molecular formula C38H57N3O6 and a molecular weight of 651.89 g/mol. Its IUPAC name is tert-butyl 2-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18024125
• Molecular Formula: C38H57N3O6
• Molecular Weight: 651.89 g/mol
• Exact Mass: 651.42
• IUPAC Name: tert-butyl 2-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C)C(C)(C)C
• InChI: InChI=1S/C38H57N3O6/c1-14-25(3)30(40-35(45)47-38(11,12)13)33(43)41(36(5,6)7)31(28-21-20-24(2)22-26(28)4)32(42)39-29(34(44)46-37(8,9)10)23-27-18-16-15-17-19-27/h15-22,25,29-31H,14,23H2,1-13H3,(H,39,42)(H,40,45)
• InChIKey: AURYLPDWLBBWSF-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.89
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18024125) is tert-butyl 2-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C)C(C)(C)C.

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

The InChIKey is AURYLPDWLBBWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O6/c1-14-25(3)30(40-35(45)47-38(11,12)13)33(43)41(36(5,6)7)31(28-21-20-24(2)22-26(28)4)32(42)39-29(34(44)46-37(8,9)10)23-27-18-16-15-17-19-27/h15-22,25,29-31H,14,23H2,1-13H3,(H,39,42)(H,40,45).

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

tert-butyl 2-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 651.89 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[tert-butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18024125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).