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

C42H53N3O7 — CID 18211182

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

tert-butyl 2-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18211182) has the molecular formula C42H53N3O7 and a molecular weight of 711.90 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18211182
• Molecular Formula: C42H53N3O7
• Molecular Weight: 711.90 g/mol
• Exact Mass: 711.39
• IUPAC Name: tert-butyl 2-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C42H53N3O7/c1-11-30-20-16-17-21-32(30)35(36(47)43-34(38(49)51-40(3,4)5)27-28-18-14-13-15-19-28)45(42(9,10)12-2)37(48)33(44-39(50)52-41(6,7)8)26-29-22-24-31(46)25-23-29/h1,13-25,33-35,46H,12,26-27H2,2-10H3,(H,43,47)(H,44,50)
• InChIKey: KSCPQJTZXAKZOC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.90
LogP ≤ 5	6.64
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-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]-3-phenylpropanoate (CID 18211182) is tert-butyl 2-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]-3-phenylpropanoate is C#Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)(C)CC.

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

The InChIKey is KSCPQJTZXAKZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N3O7/c1-11-30-20-16-17-21-32(30)35(36(47)43-34(38(49)51-40(3,4)5)27-28-18-14-13-15-19-28)45(42(9,10)12-2)37(48)33(44-39(50)52-41(6,7)8)26-29-22-24-31(46)25-23-29/h1,13-25,33-35,46H,12,26-27H2,2-10H3,(H,43,47)(H,44,50).

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

tert-butyl 2-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 711.90 g/mol, XLogP of 6.64, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18211182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).