tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate

C26H30N4O7 — CID 108916927

About tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate (PubChem CID 108916927) has the molecular formula C26H30N4O7 and a molecular weight of 510.55 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate
• PubChem CID: 108916927
• Molecular Formula: C26H30N4O7
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.21
• IUPAC Name: tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate
• SMILES: COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3)cc2C1=O
• InChI: InChI=1S/C26H30N4O7/c1-26(2,3)37-25(35)27-15-21(31)28-17-7-9-18(10-8-17)29-22(32)16-6-11-19-20(14-16)24(34)30(23(19)33)12-5-13-36-4/h6-11,14H,5,12-13,15H2,1-4H3,(H,27,35)(H,28,31)(H,29,32)
• InChIKey: YIEBZJUYLMXFEB-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate (CID 108916927) is tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate is COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3)cc2C1=O.

What is the InChIKey of tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate?

The InChIKey is YIEBZJUYLMXFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7/c1-26(2,3)37-25(35)27-15-21(31)28-17-7-9-18(10-8-17)29-22(32)16-6-11-19-20(14-16)24(34)30(23(19)33)12-5-13-36-4/h6-11,14H,5,12-13,15H2,1-4H3,(H,27,35)(H,28,31)(H,29,32).

What are the key properties of tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate has a molecular weight of 510.55 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).