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

C34H43N3O6 — CID 18018050

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

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18018050) has the molecular formula C34H43N3O6 and a molecular weight of 589.73 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18018050
• Molecular Formula: C34H43N3O6
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.32
• IUPAC Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)cc1
• InChI: InChI=1S/C34H43N3O6/c1-9-23-15-17-25(18-16-23)29(37(27-19-22(27)2)28(38)21-35-32(41)43-34(6,7)8)30(39)36-26(31(40)42-33(3,4)5)20-24-13-11-10-12-14-24/h1,10-18,22,26-27,29H,19-21H2,2-8H3,(H,35,41)(H,36,39)
• InChIKey: BXYPULFMMWJGJK-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	4.54
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-(4-ethynylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18018050) is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate is C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)cc1.

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

The InChIKey is BXYPULFMMWJGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O6/c1-9-23-15-17-25(18-16-23)29(37(27-19-22(27)2)28(38)21-35-32(41)43-34(6,7)8)30(39)36-26(31(40)42-33(3,4)5)20-24-13-11-10-12-14-24/h1,10-18,22,26-27,29H,19-21H2,2-8H3,(H,35,41)(H,36,39).

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

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 589.73 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18018050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).