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

C38H55N3O6 — CID 18024350

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

tert-butyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18024350) has the molecular formula C38H55N3O6 and a molecular weight of 649.87 g/mol. Its IUPAC name is tert-butyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18024350
• Molecular Formula: C38H55N3O6
• Molecular Weight: 649.87 g/mol
• Exact Mass: 649.41
• IUPAC Name: tert-butyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C=Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1
• InChI: InChI=1S/C38H55N3O6/c1-11-14-23-41(34(43)31(26(4)12-2)40-36(45)47-38(8,9)10)32(29-22-18-21-27(13-3)24-29)33(42)39-30(35(44)46-37(5,6)7)25-28-19-16-15-17-20-28/h13,15-22,24,26,30-32H,3,11-12,14,23,25H2,1-2,4-10H3,(H,39,42)(H,40,45)
• InChIKey: QBYKPPFORSDCFJ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.87
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18024350) is tert-butyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate is C=Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1.

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

The InChIKey is QBYKPPFORSDCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N3O6/c1-11-14-23-41(34(43)31(26(4)12-2)40-36(45)47-38(8,9)10)32(29-22-18-21-27(13-3)24-29)33(42)39-30(35(44)46-37(5,6)7)25-28-19-16-15-17-20-28/h13,15-22,24,26,30-32H,3,11-12,14,23,25H2,1-2,4-10H3,(H,39,42)(H,40,45).

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

tert-butyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 649.87 g/mol, XLogP of 7.01, 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-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18024350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).