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

C35H47N3O7 — CID 18036005

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

tert-butyl 2-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18036005) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is tert-butyl 2-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18036005
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: tert-butyl 2-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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(CO)NC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C35H47N3O7/c1-10-23(3)38(31(41)28(22-39)37-33(43)45-35(7,8)9)29(26-19-17-24(11-2)18-20-26)30(40)36-27(32(42)44-34(4,5)6)21-25-15-13-12-14-16-25/h2,12-20,23,27-29,39H,10,21-22H2,1,3-9H3,(H,36,40)(H,37,43)
• InChIKey: AXPQRPUHARQRLZ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18036005) is tert-butyl 2-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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(CO)NC(=O)OC(C)(C)C)C(C)CC)cc1.

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

The InChIKey is AXPQRPUHARQRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O7/c1-10-23(3)38(31(41)28(22-39)37-33(43)45-35(7,8)9)29(26-19-17-24(11-2)18-20-26)30(40)36-27(32(42)44-34(4,5)6)21-25-15-13-12-14-16-25/h2,12-20,23,27-29,39H,10,21-22H2,1,3-9H3,(H,36,40)(H,37,43).

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

tert-butyl 2-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 621.78 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18036005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).