3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid

C51H63N7O11 — CID 157277346

About 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid

3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid (PubChem CID 157277346) has the molecular formula C51H63N7O11 and a molecular weight of 950.10 g/mol. Its IUPAC name is 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid
• PubChem CID: 157277346
• Molecular Formula: C51H63N7O11
• Molecular Weight: 950.10 g/mol
• Exact Mass: 949.46
• IUPAC Name: 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid
• SMILES: CNC(=O)Cc1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCCC(=O)OCc3ccc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCN6C(=O)C=CC6=O)cc3)(C5)C4)c2C)c(C(=O)O)n1
• InChI: InChI=1S/C51H63N7O11/c1-31(20-39(59)32(2)54-40(60)17-18-57-42(62)15-16-43(57)63)46(65)56-35-11-9-34(10-12-35)23-68-44(64)8-7-19-69-51-27-48(4)24-49(5,28-51)26-50(25-48,29-51)30-58-33(3)38(22-53-58)37-14-13-36(21-41(61)52-6)55-45(37)47(66)67/h9-16,22,31-32H,7-8,17-21,23-30H2,1-6H3,(H,52,61)(H,54,60)(H,56,65)(H,66,67)/t31-,32+,48?,49?,50?,51?/m1/s1
• InChIKey: VQYCFSNSSQNVIB-VCDXVJPGSA-N
• XLogP: 5.25
• TPSA: 245.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.10
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid (CID 157277346) is 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid is CNC(=O)Cc1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCCC(=O)OCc3ccc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCN6C(=O)C=CC6=O)cc3)(C5)C4)c2C)c(C(=O)O)n1.

What is the InChIKey of 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid?

The InChIKey is VQYCFSNSSQNVIB-VCDXVJPGSA-N. The full InChI is InChI=1S/C51H63N7O11/c1-31(20-39(59)32(2)54-40(60)17-18-57-42(62)15-16-43(57)63)46(65)56-35-11-9-34(10-12-35)23-68-44(64)8-7-19-69-51-27-48(4)24-49(5,28-51)26-50(25-48,29-51)30-58-33(3)38(22-53-58)37-14-13-36(21-41(61)52-6)55-45(37)47(66)67/h9-16,22,31-32H,7-8,17-21,23-30H2,1-6H3,(H,52,61)(H,54,60)(H,56,65)(H,66,67)/t31-,32+,48?,49?,50?,51?/m1/s1.

What are the key properties of 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid?

3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid has a molecular weight of 950.10 g/mol, XLogP of 5.25, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[4-[[4-[[(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 157277346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).