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

C28H34N4O7 — CID 108921236

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

tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108921236) has the molecular formula C28H34N4O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate
• PubChem CID: 108921236
• Molecular Formula: C28H34N4O7
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.24
• IUPAC Name: tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate
• SMILES: COCCCN1C(=O)c2ccc(C(=O)NCc3cccc(NC(=O)CCNC(=O)OC(C)(C)C)c3)cc2C1=O
• InChI: InChI=1S/C28H34N4O7/c1-28(2,3)39-27(37)29-12-11-23(33)31-20-8-5-7-18(15-20)17-30-24(34)19-9-10-21-22(16-19)26(36)32(25(21)35)13-6-14-38-4/h5,7-10,15-16H,6,11-14,17H2,1-4H3,(H,29,37)(H,30,34)(H,31,33)
• InChIKey: ALMCROIPCMHUCX-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	3.10
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-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate (CID 108921236) is tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate is COCCCN1C(=O)c2ccc(C(=O)NCc3cccc(NC(=O)CCNC(=O)OC(C)(C)C)c3)cc2C1=O.

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

The InChIKey is ALMCROIPCMHUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O7/c1-28(2,3)39-27(37)29-12-11-23(33)31-20-8-5-7-18(15-20)17-30-24(34)19-9-10-21-22(16-19)26(36)32(25(21)35)13-6-14-38-4/h5,7-10,15-16H,6,11-14,17H2,1-4H3,(H,29,37)(H,30,34)(H,31,33).

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

tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 538.60 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).