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

C39H51N3O8 — CID 18068330

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

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[2-hydroxyethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18068330) has the molecular formula C39H51N3O8 and a molecular weight of 689.85 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[2-hydroxyethyl-[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-[2-hydroxyethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18068330
• Molecular Formula: C39H51N3O8
• Molecular Weight: 689.85 g/mol
• Exact Mass: 689.37
• IUPAC Name: tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[2-hydroxyethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CCO)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1C
• InChI: InChI=1S/C39H51N3O8/c1-25-14-17-29(22-26(25)2)33(34(45)40-32(36(47)49-38(3,4)5)24-27-12-10-9-11-13-27)42(20-21-43)35(46)31(41-37(48)50-39(6,7)8)23-28-15-18-30(44)19-16-28/h9-19,22,31-33,43-44H,20-21,23-24H2,1-8H3,(H,40,45)(H,41,48)
• InChIKey: PTJBHLNDQVNCGH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.85
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[2-hydroxyethyl-[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-[2-hydroxyethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18068330) is tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[2-hydroxyethyl-[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-[2-hydroxyethyl-[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-[2-hydroxyethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CCO)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1C.

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

The InChIKey is PTJBHLNDQVNCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O8/c1-25-14-17-29(22-26(25)2)33(34(45)40-32(36(47)49-38(3,4)5)24-27-12-10-9-11-13-27)42(20-21-43)35(46)31(41-37(48)50-39(6,7)8)23-28-15-18-30(44)19-16-28/h9-19,22,31-33,43-44H,20-21,23-24H2,1-8H3,(H,40,45)(H,41,48).

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

tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[2-hydroxyethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 689.85 g/mol, XLogP of 5.08, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[2-hydroxyethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18068330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).