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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C126H170N12O25S2 — CID 167684164

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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic 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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 167684164) has the molecular formula C126H170N12O25S2 and a molecular weight of 2316.94 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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic 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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 167684164
• Molecular Formula: C126H170N12O25S2
• Molecular Weight: 2316.94 g/mol
• Exact Mass: 2315.18
• 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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic 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)CCOCCOCCOCCOCCC(=O)O)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(O)[C@@H](CC(=O)CCOCCOCCOCCOCCC(=O)NCCCOc2cc(C(=O)N[C@@H]3CCc4ccc(-c5cn6c(n5)CCC6)cc43)cc(CO)c2C)C(C)(C)C)cc1
• InChI: InChI=1S/C63H84N6O12S.C36H54N2O10S.C27H32N4O3/c1-41-48(39-70)32-47(61(75)67-53-17-16-44-14-15-46(33-51(44)53)54-38-68-22-6-8-58(68)66-54)34-57(41)81-23-7-21-64-59(74)20-25-78-27-29-80-31-30-79-28-26-77-24-19-49(71)35-52(63(3,4)5)62(76)69-37-50(72)36-55(69)56(73)18-11-43-9-12-45(13-10-43)60-42(2)65-40-82-60;1-25-34(49-24-37-25)27-8-5-26(6-9-27)7-10-32(41)31-22-29(40)23-38(31)35(44)30(36(2,3)4)21-28(39)11-13-45-15-17-47-19-20-48-18-16-46-14-12-33(42)43;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/h9-10,12-15,32-34,38,40,50,52-53,55,62,70,72,76H,6-8,11,16-31,35-37,39H2,1-5H3,(H,64,74)(H,67,75);5-6,8-9,24,28-31,39-40H,7,10-23H2,1-4H3,(H,42,43);5-6,12-15,23,32H,2-4,7-11,16,28H2,1H3,(H,30,33)/t50-,52-,53-,55+,62?;28?,29-,30-,31+;23-/m111/s1
• InChIKey: VZADKZXRKRHNFC-VGQWBLFFSA-N
• XLogP: 14.82
• TPSA: 500.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 64
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2316.94
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic 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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 167684164) 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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic 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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic 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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic 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)CCOCCOCCOCCOCCC(=O)O)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(O)[C@@H](CC(=O)CCOCCOCCOCCOCCC(=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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is VZADKZXRKRHNFC-VGQWBLFFSA-N. The full InChI is InChI=1S/C63H84N6O12S.C36H54N2O10S.C27H32N4O3/c1-41-48(39-70)32-47(61(75)67-53-17-16-44-14-15-46(33-51(44)53)54-38-68-22-6-8-58(68)66-54)34-57(41)81-23-7-21-64-59(74)20-25-78-27-29-80-31-30-79-28-26-77-24-19-49(71)35-52(63(3,4)5)62(76)69-37-50(72)36-55(69)56(73)18-11-43-9-12-45(13-10-43)60-42(2)65-40-82-60;1-25-34(49-24-37-25)27-8-5-26(6-9-27)7-10-32(41)31-22-29(40)23-38(31)35(44)30(36(2,3)4)21-28(39)11-13-45-15-17-47-19-20-48-18-16-46-14-12-33(42)43;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/h9-10,12-15,32-34,38,40,50,52-53,55,62,70,72,76H,6-8,11,16-31,35-37,39H2,1-5H3,(H,64,74)(H,67,75);5-6,8-9,24,28-31,39-40H,7,10-23H2,1-4H3,(H,42,43);5-6,12-15,23,32H,2-4,7-11,16,28H2,1H3,(H,30,33)/t50-,52-,53-,55+,62?;28?,29-,30-,31+;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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic 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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 2316.94 g/mol, XLogP of 14.82, 64 rotatable bonds, 11 hydrogen bond donors, and 34 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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[3-[2-[2-[2-[(5S)-5-[hydroxy-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]methyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-5-(hydroxymethyl)-4-methylbenzamide;3-[2-[2-[2-[(5S)-3-hydroxy-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethylheptoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 167684164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).