N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C88H103N17O17 — CID 158932237

About N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 158932237) has the molecular formula C88H103N17O17 and a molecular weight of 1670.89 g/mol. Its IUPAC name is N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

• Compound Name: N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
• PubChem CID: 158932237
• Molecular Formula: C88H103N17O17
• Molecular Weight: 1670.89 g/mol
• Exact Mass: 1669.77
• IUPAC Name: N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
• SMILES: Cc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Cc3cc(C(=O)Nc4cc(C(=O)NCCCO)n(C)c4)n(C)c3)n(C)c1)N=CC1CCCN1C2=O.Cc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Cc3cc(C(=O)Nc4cc(C(=O)NCCCOC(=O)CCCCCN5C(=O)C=CC5=O)n(C)c4)n(C)c3)n(C)c1)N=CC1CCCN1C2=O
• InChI: InChI=1S/C49H57N9O10.C39H46N8O7/c1-31-21-36-37(51-27-35-11-8-18-57(35)49(36)66)26-42(31)67-19-9-12-43(60)52-33-24-38(55(3)29-33)41(59)23-32-22-39(54(2)28-32)48(65)53-34-25-40(56(4)30-34)47(64)50-16-10-20-68-46(63)13-6-5-7-17-58-44(61)14-15-45(58)62;1-24-14-29-30(41-20-28-8-5-11-47(28)39(29)53)19-35(24)54-13-6-9-36(50)42-26-17-31(45(3)22-26)34(49)16-25-15-32(44(2)21-25)38(52)43-27-18-33(46(4)23-27)37(51)40-10-7-12-48/h14-15,21-22,24-30,35H,5-13,16-20,23H2,1-4H3,(H,50,64)(H,52,60)(H,53,65);14-15,17-23,28,48H,5-13,16H2,1-4H3,(H,40,51)(H,42,50)(H,43,52)
• InChIKey: JJFBSRAHRYIDET-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 406.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1670.89
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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 N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The IUPAC name of N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 158932237) is N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

What is the SMILES notation for N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The canonical SMILES for N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is Cc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Cc3cc(C(=O)Nc4cc(C(=O)NCCCO)n(C)c4)n(C)c3)n(C)c1)N=CC1CCCN1C2=O.Cc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Cc3cc(C(=O)Nc4cc(C(=O)NCCCOC(=O)CCCCCN5C(=O)C=CC5=O)n(C)c4)n(C)c3)n(C)c1)N=CC1CCCN1C2=O.

What is the InChIKey of N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The InChIKey is JJFBSRAHRYIDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N9O10.C39H46N8O7/c1-31-21-36-37(51-27-35-11-8-18-57(35)49(36)66)26-42(31)67-19-9-12-43(60)52-33-24-38(55(3)29-33)41(59)23-32-22-39(54(2)28-32)48(65)53-34-25-40(56(4)30-34)47(64)50-16-10-20-68-46(63)13-6-5-7-17-58-44(61)14-15-45(58)62;1-24-14-29-30(41-20-28-8-5-11-47(28)39(29)53)19-35(24)54-13-6-9-36(50)42-26-17-31(45(3)22-26)34(49)16-25-15-32(44(2)21-25)38(52)43-27-18-33(46(4)23-27)37(51)40-10-7-12-48/h14-15,21-22,24-30,35H,5-13,16-20,23H2,1-4H3,(H,50,64)(H,52,60)(H,53,65);14-15,17-23,28,48H,5-13,16H2,1-4H3,(H,40,51)(H,42,50)(H,43,52).

What are the key properties of N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 1670.89 g/mol, XLogP of 8.87, 37 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 158932237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).