tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid

C66H70N4O14 — CID 159270376

About tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid

tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid (PubChem CID 159270376) has the molecular formula C66H70N4O14 and a molecular weight of 1143.30 g/mol. Its IUPAC name is tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 159270376
• Molecular Formula: C66H70N4O14
• Molecular Weight: 1143.30 g/mol
• Exact Mass: 1142.49
• IUPAC Name: tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(OCCC(C)C)cc4)cc3)cc2)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(O)cc3)cc2)cc1
• InChI: InChI=1S/C37H38N2O8.C29H32N2O6/c1-25(2)20-21-46-32-18-10-29(11-19-32)37(44)47-33-16-6-27(7-17-33)23-39(24-35(41)42)36(43)28-8-12-30(13-9-28)38-34(40)22-26-4-14-31(45-3)15-5-26;1-29(2,3)37-27(34)19-31(18-21-5-13-24(32)14-6-21)28(35)22-9-11-23(12-10-22)30-26(33)17-20-7-15-25(36-4)16-8-20/h4-19,25H,20-24H2,1-3H3,(H,38,40)(H,41,42);5-16,32H,17-19H2,1-4H3,(H,30,33)
• InChIKey: KXQFHXHJFFQRJA-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 236.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.30
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid?

The IUPAC name of tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid (CID 159270376) is tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid.

What is the SMILES notation for tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid?

The canonical SMILES for tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(OCCC(C)C)cc4)cc3)cc2)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(O)cc3)cc2)cc1.

What is the InChIKey of tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid?

The InChIKey is KXQFHXHJFFQRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O8.C29H32N2O6/c1-25(2)20-21-46-32-18-10-29(11-19-32)37(44)47-33-16-6-27(7-17-33)23-39(24-35(41)42)36(43)28-8-12-30(13-9-28)38-34(40)22-26-4-14-31(45-3)15-5-26;1-29(2,3)37-27(34)19-31(18-21-5-13-24(32)14-6-21)28(35)22-9-11-23(12-10-22)30-26(33)17-20-7-15-25(36-4)16-8-20/h4-19,25H,20-24H2,1-3H3,(H,38,40)(H,41,42);5-16,32H,17-19H2,1-4H3,(H,30,33).

What are the key properties of tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid?

tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid has a molecular weight of 1143.30 g/mol, XLogP of 10.81, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 159270376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).