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

C39H47N3O6 — CID 18213207

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

tert-butyl 2-[[2-(4-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18213207) has the molecular formula C39H47N3O6 and a molecular weight of 653.82 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18213207
• Molecular Formula: C39H47N3O6
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.35
• IUPAC Name: tert-butyl 2-[[2-(4-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(CC)cc1
• InChI: InChI=1S/C39H47N3O6/c1-9-27-21-23-30(24-22-27)33(34(43)40-32(36(45)47-38(3,4)5)26-29-19-15-12-16-20-29)42(10-2)35(44)31(25-28-17-13-11-14-18-28)41-37(46)48-39(6,7)8/h2,11-24,31-33H,9,25-26H2,1,3-8H3,(H,40,43)(H,41,46)
• InChIKey: JTXJSYUIKBNMEA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(4-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18213207) is tert-butyl 2-[[2-(4-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(4-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(CC)cc1.

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

The InChIKey is JTXJSYUIKBNMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O6/c1-9-27-21-23-30(24-22-27)33(34(43)40-32(36(45)47-38(3,4)5)26-29-19-15-12-16-20-29)42(10-2)35(44)31(25-28-17-13-11-14-18-28)41-37(46)48-39(6,7)8/h2,11-24,31-33H,9,25-26H2,1,3-8H3,(H,40,43)(H,41,46).

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

tert-butyl 2-[[2-(4-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 653.82 g/mol, XLogP of 5.91, 12 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-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18213207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).