tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate

C39H47N3O7 — CID 18067190

About tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18067190) has the molecular formula C39H47N3O7 and a molecular weight of 669.82 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18067190
• Molecular Formula: C39H47N3O7
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.34
• IUPAC Name: tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)c(C)c1
• InChI: InChI=1S/C39H47N3O7/c1-10-42(35(45)31(41-37(47)49-39(7,8)9)23-28-17-20-30(43)21-18-28)33(29-19-16-25(2)26(3)22-29)34(44)40-32(36(46)48-38(4,5)6)24-27-14-12-11-13-15-27/h1,11-22,31-33,43H,23-24H2,2-9H3,(H,40,44)(H,41,47)
• InChIKey: ZXYOAZWPFJZRAW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18067190) is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)c(C)c1.

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

The InChIKey is ZXYOAZWPFJZRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O7/c1-10-42(35(45)31(41-37(47)49-39(7,8)9)23-28-17-20-30(43)21-18-28)33(29-19-16-25(2)26(3)22-29)34(44)40-32(36(46)48-38(4,5)6)24-27-14-12-11-13-15-27/h1,11-22,31-33,43H,23-24H2,2-9H3,(H,40,44)(H,41,47).

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

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 669.82 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18067190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).