4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide

C45H49N7O13 — CID 174003876

About 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide

4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide (PubChem CID 174003876) has the molecular formula C45H49N7O13 and a molecular weight of 895.92 g/mol. Its IUPAC name is 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide
• PubChem CID: 174003876
• Molecular Formula: C45H49N7O13
• Molecular Weight: 895.92 g/mol
• Exact Mass: 895.34
• IUPAC Name: 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide
• SMILES: CN(CCNC(=O)CCOCCOCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(C(=O)C=C(N)C(=O)NC2CCc3ccccc32)cc1O
• InChI: InChI=1S/C45H49N7O13/c1-51(43(60)29-11-9-27(23-35(29)54)34(53)24-31(46)41(58)49-32-12-10-26-5-2-3-6-28(26)32)18-16-47-37(55)15-19-63-21-22-64-20-17-48-39(57)25-65-36-8-4-7-30-40(36)45(62)52(44(30)61)33-13-14-38(56)50-42(33)59/h2-9,11,23-24,32-33,54H,10,12-22,25,46H2,1H3,(H,47,55)(H,48,57)(H,49,58)(H,50,56,59)
• InChIKey: CISQEZOEVGCFGA-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 282.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.92
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide?

The IUPAC name of 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide (CID 174003876) is 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide.

What is the SMILES notation for 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide?

The canonical SMILES for 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide is CN(CCNC(=O)CCOCCOCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(C(=O)C=C(N)C(=O)NC2CCc3ccccc32)cc1O.

What is the InChIKey of 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide?

The InChIKey is CISQEZOEVGCFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N7O13/c1-51(43(60)29-11-9-27(23-35(29)54)34(53)24-31(46)41(58)49-32-12-10-26-5-2-3-6-28(26)32)18-16-47-37(55)15-19-63-21-22-64-20-17-48-39(57)25-65-36-8-4-7-30-40(36)45(62)52(44(30)61)33-13-14-38(56)50-42(33)59/h2-9,11,23-24,32-33,54H,10,12-22,25,46H2,1H3,(H,47,55)(H,48,57)(H,49,58)(H,50,56,59).

What are the key properties of 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide?

4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide has a molecular weight of 895.92 g/mol, XLogP of 0.43, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl]-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 174003876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).