(2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate

C56H75N11O15S — CID 166711474

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate (PubChem CID 166711474) has the molecular formula C56H75N11O15S and a molecular weight of 1174.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate
• PubChem CID: 166711474
• Molecular Formula: C56H75N11O15S
• Molecular Weight: 1174.34 g/mol
• Exact Mass: 1173.52
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate
• SMILES: CC(C)C(NC(=O)C(C)(C)CCOC(C)(C)CCC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)O[C@H]2C[C@H](n3ccc4c(N[C@H]5CCc6ccccc65)ncnc43)C[C@H]2COS(N)(=O)=O)cc1
• InChI: InChI=1S/C56H75N11O15S/c1-33(2)47(65-52(73)55(3,4)24-27-79-56(5,6)23-21-46(70)82-67-44(68)19-20-45(67)69)51(72)64-42(12-9-25-59-53(57)74)50(71)62-37-16-13-34(14-17-37)30-78-54(75)81-43-29-38(28-36(43)31-80-83(58,76)77)66-26-22-40-48(60-32-61-49(40)66)63-41-18-15-35-10-7-8-11-39(35)41/h7-8,10-11,13-14,16-17,22,26,32-33,36,38,41-43,47H,9,12,15,18-21,23-25,27-31H2,1-6H3,(H,62,71)(H,64,72)(H,65,73)(H3,57,59,74)(H2,58,76,77)(H,60,61,63)/t36-,38+,41-,42+,43-,47?/m0/s1
• InChIKey: ZIDCPNYRMWCIDU-XTDFCKLVSA-N
• XLogP: 5.04
• TPSA: 362.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1174.34
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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 (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate (CID 166711474) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate is CC(C)C(NC(=O)C(C)(C)CCOC(C)(C)CCC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)O[C@H]2C[C@H](n3ccc4c(N[C@H]5CCc6ccccc65)ncnc43)C[C@H]2COS(N)(=O)=O)cc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate?

The InChIKey is ZIDCPNYRMWCIDU-XTDFCKLVSA-N. The full InChI is InChI=1S/C56H75N11O15S/c1-33(2)47(65-52(73)55(3,4)24-27-79-56(5,6)23-21-46(70)82-67-44(68)19-20-45(67)69)51(72)64-42(12-9-25-59-53(57)74)50(71)62-37-16-13-34(14-17-37)30-78-54(75)81-43-29-38(28-36(43)31-80-83(58,76)77)66-26-22-40-48(60-32-61-49(40)66)63-41-18-15-35-10-7-8-11-39(35)41/h7-8,10-11,13-14,16-17,22,26,32-33,36,38,41-43,47H,9,12,15,18-21,23-25,27-31H2,1-6H3,(H,62,71)(H,64,72)(H,65,73)(H3,57,59,74)(H2,58,76,77)(H,60,61,63)/t36-,38+,41-,42+,43-,47?/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate has a molecular weight of 1174.34 g/mol, XLogP of 5.04, 28 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[1-[[(2R)-5-(carbamoylamino)-1-[4-[[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoate is sourced from PubChem (CID 166711474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).