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

C40H51N3O7 — CID 18067745

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

tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18067745) has the molecular formula C40H51N3O7 and a molecular weight of 685.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18067745
• Molecular Formula: C40H51N3O7
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.37
• IUPAC Name: tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C
• InChI: InChI=1S/C40H51N3O7/c1-10-23-43(36(46)32(42-38(48)50-40(7,8)9)24-29-19-21-30(44)22-20-29)34(31-18-14-15-26(2)27(31)3)35(45)41-33(37(47)49-39(4,5)6)25-28-16-12-11-13-17-28/h10-22,32-34,44H,1,23-25H2,2-9H3,(H,41,45)(H,42,48)
• InChIKey: GQAMAQLJIBXQBY-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (CID 18067745) is tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C.

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

The InChIKey is GQAMAQLJIBXQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O7/c1-10-23-43(36(46)32(42-38(48)50-40(7,8)9)24-29-19-21-30(44)22-20-29)34(31-18-14-15-26(2)27(31)3)35(45)41-33(37(47)49-39(4,5)6)25-28-16-12-11-13-17-28/h10-22,32-34,44H,1,23-25H2,2-9H3,(H,41,45)(H,42,48).

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

tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 685.86 g/mol, XLogP of 6.27, 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-(2,3-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18067745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).