3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid

C110H136N14O17S2 — CID 167543405

About 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid

3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid (PubChem CID 167543405) has the molecular formula C110H136N14O17S2 and a molecular weight of 1990.51 g/mol. Its IUPAC name is 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid.

Molecular Properties

• Compound Name: 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid
• PubChem CID: 167543405
• Molecular Formula: C110H136N14O17S2
• Molecular Weight: 1990.51 g/mol
• Exact Mass: 1988.96
• IUPAC Name: 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid
• SMILES: Cc1c(CO)cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc1OCCCN.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCC(=O)O)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCC(=O)NCCCOc2cc(C(=O)N[C@@H]3CCc4ccc(-c5cn6c(n5)CCC6)cc43)cc(CO)c2C)C(C)(C)C)cc1
• InChI: InChI=1S/C54H66N8O8S.C29H38N2O6S.C27H32N4O3/c1-32-39(30-63)23-38(51(67)59-42-19-18-35-16-17-37(24-41(35)42)43-29-61-21-7-9-46(61)58-43)25-45(32)70-22-8-20-55-47(65)10-6-11-48(66)60-50(54(3,4)5)53(69)62-28-40(64)26-44(62)52(68)56-27-34-12-14-36(15-13-34)49-33(2)57-31-71-49;1-18-27(38-17-30-18)20-11-8-19(9-12-20)10-13-25(34)24-15-22(33)16-31(24)28(37)23(29(2,3)4)14-21(32)6-5-7-26(35)36;1-17-21(16-32)12-20(14-25(17)34-11-3-9-28)27(33)30-23-8-7-18-5-6-19(13-22(18)23)24-15-31-10-2-4-26(31)29-24/h12-17,23-25,29,31,40,42,44,50,63-64H,6-11,18-22,26-28,30H2,1-5H3,(H,55,65)(H,56,68)(H,59,67)(H,60,66);8-9,11-12,17,22-24,33H,5-7,10,13-16H2,1-4H3,(H,35,36);5-6,12-15,23,32H,2-4,7-11,16,28H2,1H3,(H,30,33)/t40-,42-,44+,50-;22-,23-,24+;23-/m111/s1
• InChIKey: BMGHRLGRFHCIIL-ZQICWEHCSA-N
• XLogP: 13.91
• TPSA: 444.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1990.51
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid?

The IUPAC name of 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid (CID 167543405) is 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid.

What is the SMILES notation for 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid?

The canonical SMILES for 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid is Cc1c(CO)cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc1OCCCN.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCC(=O)O)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCC(=O)NCCCOc2cc(C(=O)N[C@@H]3CCc4ccc(-c5cn6c(n5)CCC6)cc43)cc(CO)c2C)C(C)(C)C)cc1.

What is the InChIKey of 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid?

The InChIKey is BMGHRLGRFHCIIL-ZQICWEHCSA-N. The full InChI is InChI=1S/C54H66N8O8S.C29H38N2O6S.C27H32N4O3/c1-32-39(30-63)23-38(51(67)59-42-19-18-35-16-17-37(24-41(35)42)43-29-61-21-7-9-46(61)58-43)25-45(32)70-22-8-20-55-47(65)10-6-11-48(66)60-50(54(3,4)5)53(69)62-28-40(64)26-44(62)52(68)56-27-34-12-14-36(15-13-34)49-33(2)57-31-71-49;1-18-27(38-17-30-18)20-11-8-19(9-12-20)10-13-25(34)24-15-22(33)16-31(24)28(37)23(29(2,3)4)14-21(32)6-5-7-26(35)36;1-17-21(16-32)12-20(14-25(17)34-11-3-9-28)27(33)30-23-8-7-18-5-6-19(13-22(18)23)24-15-31-10-2-4-26(31)29-24/h12-17,23-25,29,31,40,42,44,50,63-64H,6-11,18-22,26-28,30H2,1-5H3,(H,55,65)(H,56,68)(H,59,67)(H,60,66);8-9,11-12,17,22-24,33H,5-7,10,13-16H2,1-4H3,(H,35,36);5-6,12-15,23,32H,2-4,7-11,16,28H2,1H3,(H,30,33)/t40-,42-,44+,50-;22-,23-,24+;23-/m111/s1.

What are the key properties of 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid?

3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid has a molecular weight of 1990.51 g/mol, XLogP of 13.91, 39 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopropoxy)-N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-4-methylbenzamide;N-[3-[5-[[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-(hydroxymethyl)-2-methylphenoxy]propyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid is sourced from PubChem (CID 167543405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).