4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone

C49H59N11O7 — CID 145404860

About 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone

4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone (PubChem CID 145404860) has the molecular formula C49H59N11O7 and a molecular weight of 914.08 g/mol. Its IUPAC name is 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone
• PubChem CID: 145404860
• Molecular Formula: C49H59N11O7
• Molecular Weight: 914.08 g/mol
• Exact Mass: 913.46
• IUPAC Name: 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone
• SMILES: C=Nc1ccc(OC)cc1C(=O)N1CCC(=C)C1.CCCC(C)(C)c1ccc2cnn(C(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)CCCOC)cn5C)cn4C)cn3C)c2c1
• InChI: InChI=1S/C35H43N9O5.C14H16N2O2/c1-8-13-35(2,3)23-12-11-22-18-36-44(26(22)15-23)34(48)28-17-25(20-42(28)5)37-32(46)27-16-24(19-41(27)4)38-33(47)31-40-29(21-43(31)6)39-30(45)10-9-14-49-7;1-10-6-7-16(9-10)14(17)12-8-11(18-3)4-5-13(12)15-2/h11-12,15-21H,8-10,13-14H2,1-7H3,(H,37,46)(H,38,47)(H,39,45);4-5,8H,1-2,6-7,9H2,3H3
• InChIKey: BHVWIVZPXPZHFJ-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 201.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.08
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone?

The IUPAC name of 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone (CID 145404860) is 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone.

What is the SMILES notation for 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone?

The canonical SMILES for 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone is C=Nc1ccc(OC)cc1C(=O)N1CCC(=C)C1.CCCC(C)(C)c1ccc2cnn(C(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)CCCOC)cn5C)cn4C)cn3C)c2c1.

What is the InChIKey of 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone?

The InChIKey is BHVWIVZPXPZHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N9O5.C14H16N2O2/c1-8-13-35(2,3)23-12-11-22-18-36-44(26(22)15-23)34(48)28-17-25(20-42(28)5)37-32(46)27-16-24(19-41(27)4)38-33(47)31-40-29(21-43(31)6)39-30(45)10-9-14-49-7;1-10-6-7-16(9-10)14(17)12-8-11(18-3)4-5-13(12)15-2/h11-12,15-21H,8-10,13-14H2,1-7H3,(H,37,46)(H,38,47)(H,39,45);4-5,8H,1-2,6-7,9H2,3H3.

What are the key properties of 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone?

4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone has a molecular weight of 914.08 g/mol, XLogP of 7.51, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxybutanoylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(2-methylpentan-2-yl)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;[5-methoxy-2-(methylideneamino)phenyl]-(3-methylidenepyrrolidin-1-yl)methanone is sourced from PubChem (CID 145404860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).