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

C44H47N7O11 — CID 163266336

IUPAC4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]ethyl]-2-hydroxy-N-methylbenzamide
SMILESCN(CCNC(=O)CCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(C(=O)C=C(N)C(=O)NC2CCc3ccccc32)cc1O
InChIInChI=1S/C44H47N7O11/c1-50(42(59)28-15-13-26(22-34(28)53)33(52)23-30(45)40(57)48-31-16-14-25-8-4-5-9-27(25)31)21-20-47-36(54)12-3-2-6-19-46-38(56)24-62-35-11-7-10-29-39(35)44(61)51(43(29)60)32-17-18-37(55)49-41(32)58/h4-5,7-11,13,15,22-23,31-32,53H,2-3,6,12,14,16-21,24,45H2,1H3,(H,46,56)(H,47,54)(H,48,57)(H,49,55,58)
InChIKeyVXQXGYMBWQHQSY-UHFFFAOYSA-N
MW849.90 g/mol
LogP1.57
Rot. Bonds18

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

4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]ethyl]-2-hydroxy-N-methylbenzamide (PubChem CID 163266336) has the molecular formula C44H47N7O11 and a molecular weight of 849.90 g/mol. Its IUPAC name is 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]ethyl]-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]ethyl]-2-hydroxy-N-methylbenzamide
PubChem CID163266336
Molecular FormulaC44H47N7O11
Molecular Weight849.90 g/mol
Exact Mass849.33
IUPAC Name4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]ethyl]-2-hydroxy-N-methylbenzamide
SMILESCN(CCNC(=O)CCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(C(=O)C=C(N)C(=O)NC2CCc3ccccc32)cc1O
InChIInChI=1S/C44H47N7O11/c1-50(42(59)28-15-13-26(22-34(28)53)33(52)23-30(45)40(57)48-31-16-14-25-8-4-5-9-27(25)31)21-20-47-36(54)12-3-2-6-19-46-38(56)24-62-35-11-7-10-29-39(35)44(61)51(43(29)60)32-17-18-37(55)49-41(32)58/h4-5,7-11,13,15,22-23,31-32,53H,2-3,6,12,14,16-21,24,45H2,1H3,(H,46,56)(H,47,54)(H,48,57)(H,49,55,58)
InChIKeyVXQXGYMBWQHQSY-UHFFFAOYSA-N
XLogP1.57
TPSA263.71 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.90
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

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

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Related Compounds

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
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide
CID 170426159
6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-methylhexanamide
CID 155279746
12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid
CID 168679816
N-(11-aminoundecyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 166910064
N-(10-aminodecyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;hydrochloride
CID 154612216
5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
CID 167039804
tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate
CID 131999803
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-(2-methoxyethylamino)octyl]acetamide
CID 135177213
[1-[5-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]pentyl]piperidin-4-yl] carbamate
CID 175196222
5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[[6-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]methyl]-1,2-oxazole-3-carboxamide
CID 167039772
N-(5-aminopentyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
CID 155982402

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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]ethyl]-2-hydroxy-N-methylbenzamide (CID 163266336) is 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]ethyl]-2-hydroxy-N-methylbenzamide is CN(CCNC(=O)CCCCCNC(=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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]ethyl]-2-hydroxy-N-methylbenzamide?
The InChIKey is VXQXGYMBWQHQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N7O11/c1-50(42(59)28-15-13-26(22-34(28)53)33(52)23-30(45)40(57)48-31-16-14-25-8-4-5-9-27(25)31)21-20-47-36(54)12-3-2-6-19-46-38(56)24-62-35-11-7-10-29-39(35)44(61)51(43(29)60)32-17-18-37(55)49-41(32)58/h4-5,7-11,13,15,22-23,31-32,53H,2-3,6,12,14,16-21,24,45H2,1H3,(H,46,56)(H,47,54)(H,48,57)(H,49,55,58).
What are the key properties of 4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]ethyl]-2-hydroxy-N-methylbenzamide?
4-[3-amino-4-(2,3-dihydro-1H-inden-1-ylamino)-4-oxobut-2-enoyl]-N-[2-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]ethyl]-2-hydroxy-N-methylbenzamide has a molecular weight of 849.90 g/mol, XLogP of 1.57, 18 rotatable bonds, 6 hydrogen bond donors, and 12 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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoylamino]ethyl]-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 163266336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).