tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate

C41H51N3O6 — CID 18215727

About tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18215727) has the molecular formula C41H51N3O6 and a molecular weight of 681.87 g/mol. Its IUPAC name is tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18215727
• Molecular Formula: C41H51N3O6
• Molecular Weight: 681.87 g/mol
• Exact Mass: 681.38
• IUPAC Name: tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C41H51N3O6/c1-11-28-22-24-31(25-23-28)34(35(45)42-33(37(47)49-40(5,6)7)27-30-20-16-13-17-21-30)44(39(2,3)4)36(46)32(26-29-18-14-12-15-19-29)43-38(48)50-41(8,9)10/h1,12-25,32-34H,26-27H2,2-10H3,(H,42,45)(H,43,48)
• InChIKey: PRRYIJXIFFAMSG-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.87
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18215727) is tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is PRRYIJXIFFAMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N3O6/c1-11-28-22-24-31(25-23-28)34(35(45)42-33(37(47)49-40(5,6)7)27-30-20-16-13-17-21-30)44(39(2,3)4)36(46)32(26-29-18-14-12-15-19-29)43-38(48)50-41(8,9)10/h1,12-25,32-34H,26-27H2,2-10H3,(H,42,45)(H,43,48).

What are the key properties of tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 681.87 g/mol, XLogP of 6.54, 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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18215727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).