2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane

C53H70N4O8 — CID 144941939

About 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane

2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane (PubChem CID 144941939) has the molecular formula C53H70N4O8 and a molecular weight of 891.16 g/mol. Its IUPAC name is 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane.

Molecular Properties

• Compound Name: 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane
• PubChem CID: 144941939
• Molecular Formula: C53H70N4O8
• Molecular Weight: 891.16 g/mol
• Exact Mass: 890.52
• IUPAC Name: 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane
• SMILES: C.C=CC1CC(c2ccc(C)cc2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc(C)c(C(=O)N3C=C(C4CC4)CC3C=C)cc2OC)cc1C.CC(=O)C(C)NC(=O)C(N)C(C)C
• InChI: InChI=1S/C43H48N2O6.C9H18N2O2.CH4/c1-8-34-21-32(30-13-11-27(3)12-14-30)25-44(34)42(46)36-23-38(48-6)40(19-28(36)4)50-17-10-18-51-41-20-29(5)37(24-39(41)49-7)43(47)45-26-33(31-15-16-31)22-35(45)9-2;1-5(2)8(10)9(13)11-6(3)7(4)12;/h8-9,11-14,19-20,23-26,31,34-35H,1-2,10,15-18,21-22H2,3-7H3;5-6,8H,10H2,1-4H3,(H,11,13);1H4
• InChIKey: LUBFQKXUJPOCQV-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 149.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.16
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane?

The IUPAC name of 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane (CID 144941939) is 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane.

What is the SMILES notation for 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane?

The canonical SMILES for 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane is C.C=CC1CC(c2ccc(C)cc2)=CN1C(=O)c1cc(OC)c(OCCCOc2cc(C)c(C(=O)N3C=C(C4CC4)CC3C=C)cc2OC)cc1C.CC(=O)C(C)NC(=O)C(N)C(C)C.

What is the InChIKey of 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane?

The InChIKey is LUBFQKXUJPOCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2O6.C9H18N2O2.CH4/c1-8-34-21-32(30-13-11-27(3)12-14-30)25-44(34)42(46)36-23-38(48-6)40(19-28(36)4)50-17-10-18-51-41-20-29(5)37(24-39(41)49-7)43(47)45-26-33(31-15-16-31)22-35(45)9-2;1-5(2)8(10)9(13)11-6(3)7(4)12;/h8-9,11-14,19-20,23-26,31,34-35H,1-2,10,15-18,21-22H2,3-7H3;5-6,8H,10H2,1-4H3,(H,11,13);1H4.

What are the key properties of 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane?

2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane has a molecular weight of 891.16 g/mol, XLogP of 9.31, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methyl-N-(3-oxobutan-2-yl)butanamide;(4-cyclopropyl-2-ethenyl-2,3-dihydropyrrol-1-yl)-[4-[3-[4-[2-ethenyl-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-methylphenoxy]propoxy]-5-methoxy-2-methylphenyl]methanone;methane is sourced from PubChem (CID 144941939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).