tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate

C39H53N5O8 — CID 70059175

About tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate (PubChem CID 70059175) has the molecular formula C39H53N5O8 and a molecular weight of 719.88 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
• PubChem CID: 70059175
• Molecular Formula: C39H53N5O8
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.39
• IUPAC Name: tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
• SMILES: COc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)NN(C)C)c1N
• InChI: InChI=1S/C39H53N5O8/c1-26-18-21-30(32(25-26)51-23-13-9-10-17-33(45)42-43(5)6)44(7)37(47)28-19-20-29(36(49-8)34(28)40)35(46)27-15-11-12-16-31(27)50-24-14-22-41-38(48)52-39(2,3)4/h11-12,15-16,18-21,25H,9-10,13-14,17,22-24,40H2,1-8H3,(H,41,48)(H,42,45)
• InChIKey: MIBSFBBXVLXUEH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 161.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate (CID 70059175) is tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate is COc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)NN(C)C)c1N.

What is the InChIKey of tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?

The InChIKey is MIBSFBBXVLXUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O8/c1-26-18-21-30(32(25-26)51-23-13-9-10-17-33(45)42-43(5)6)44(7)37(47)28-19-20-29(36(49-8)34(28)40)35(46)27-15-11-12-16-31(27)50-24-14-22-41-38(48)52-39(2,3)4/h11-12,15-16,18-21,25H,9-10,13-14,17,22-24,40H2,1-8H3,(H,41,48)(H,42,45).

What are the key properties of tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?

tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate has a molecular weight of 719.88 g/mol, XLogP of 5.92, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 70059175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).