N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide

C66H77N19O9S — CID 158766381

About N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide

N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide (PubChem CID 158766381) has the molecular formula C66H77N19O9S and a molecular weight of 1312.53 g/mol. Its IUPAC name is N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide
• PubChem CID: 158766381
• Molecular Formula: C66H77N19O9S
• Molecular Weight: 1312.53 g/mol
• Exact Mass: 1311.59
• IUPAC Name: N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide
• SMILES: CNC(=O)CCCNC(=O)c1ccc2sc(-c3cc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)ncn6C)cn4C)cn3C)nc2c1.Cc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c4)n(C)c3)n(C)c2)n(C)c1
• InChI: InChI=1S/C33H44N10O5.C33H33N9O4S/c1-21-13-25(40(4)17-21)31(46)36-23-15-27(42(6)19-23)33(48)38-24-16-28(43(7)20-24)32(47)37-22-14-26(41(5)18-22)30(45)35-11-9-29(44)34-10-8-12-39(2)3;1-34-29(43)6-5-11-35-30(44)19-8-10-28-24(13-19)39-33(47-28)27-15-22(17-41(27)3)38-32(46)26-14-21(16-40(26)2)37-31(45)20-7-9-25-23(12-20)36-18-42(25)4/h13-20H,8-12H2,1-7H3,(H,34,44)(H,35,45)(H,36,46)(H,37,47)(H,38,48);7-10,12-18H,5-6,11H2,1-4H3,(H,34,43)(H,35,44)(H,37,45)(H,38,46)
• InChIKey: IPHSVGQSELTYQC-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 325.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1312.53
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide?

The IUPAC name of N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide (CID 158766381) is N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide.

What is the SMILES notation for N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide?

The canonical SMILES for N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide is CNC(=O)CCCNC(=O)c1ccc2sc(-c3cc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)ncn6C)cn4C)cn3C)nc2c1.Cc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c4)n(C)c3)n(C)c2)n(C)c1.

What is the InChIKey of N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide?

The InChIKey is IPHSVGQSELTYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N10O5.C33H33N9O4S/c1-21-13-25(40(4)17-21)31(46)36-23-15-27(42(6)19-23)33(48)38-24-16-28(43(7)20-24)32(47)37-22-14-26(41(5)18-22)30(45)35-11-9-29(44)34-10-8-12-39(2)3;1-34-29(43)6-5-11-35-30(44)19-8-10-28-24(13-19)39-33(47-28)27-15-22(17-41(27)3)38-32(46)26-14-21(16-40(26)2)37-31(45)20-7-9-25-23(12-20)36-18-42(25)4/h13-20H,8-12H2,1-7H3,(H,34,44)(H,35,45)(H,36,46)(H,37,47)(H,38,48);7-10,12-18H,5-6,11H2,1-4H3,(H,34,43)(H,35,44)(H,37,45)(H,38,46).

What are the key properties of N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide?

N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 1312.53 g/mol, XLogP of 6.58, 24 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide;N-[4-(methylamino)-4-oxobutyl]-2-[1-methyl-4-[[1-methyl-4-[(1-methylbenzimidazole-5-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 158766381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).