3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid

C61H69N5O11 — CID 158674108

About 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid

3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid (PubChem CID 158674108) has the molecular formula C61H69N5O11 and a molecular weight of 1048.25 g/mol. Its IUPAC name is 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid
• PubChem CID: 158674108
• Molecular Formula: C61H69N5O11
• Molecular Weight: 1048.25 g/mol
• Exact Mass: 1047.50
• IUPAC Name: 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid
• SMILES: CCC(c1ccccc1)C(C(=O)OCCNC(=O)c1ccc(N(C)C)cc1)C(CC(c1ccccc1)C1C(=O)N(CCCNC(=O)c2ccc(N(C)C)cc2)C(=O)C1CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O
• InChI: InChI=1S/C61H69N5O11/c1-7-46(39-18-11-8-12-19-39)53(60(74)76-35-33-63-55(68)43-26-30-45(31-27-43)65(5)6)50(58(71)72)37-48(41-22-15-10-16-23-41)52-49(36-47(40-20-13-9-14-21-40)51-38(2)59(73)77-61(51)75)56(69)66(57(52)70)34-17-32-62-54(67)42-24-28-44(29-25-42)64(3)4/h8-16,18-31,38,46-53H,7,17,32-37H2,1-6H3,(H,62,67)(H,63,68)(H,71,72)
• InChIKey: KXDANQRCFCNROB-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 209.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.25
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid?

The IUPAC name of 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid (CID 158674108) is 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid.

What is the SMILES notation for 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid?

The canonical SMILES for 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid is CCC(c1ccccc1)C(C(=O)OCCNC(=O)c1ccc(N(C)C)cc1)C(CC(c1ccccc1)C1C(=O)N(CCCNC(=O)c2ccc(N(C)C)cc2)C(=O)C1CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O.

What is the InChIKey of 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid?

The InChIKey is KXDANQRCFCNROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H69N5O11/c1-7-46(39-18-11-8-12-19-39)53(60(74)76-35-33-63-55(68)43-26-30-45(31-27-43)65(5)6)50(58(71)72)37-48(41-22-15-10-16-23-41)52-49(36-47(40-20-13-9-14-21-40)51-38(2)59(73)77-61(51)75)56(69)66(57(52)70)34-17-32-62-54(67)42-24-28-44(29-25-42)64(3)4/h8-16,18-31,38,46-53H,7,17,32-37H2,1-6H3,(H,62,67)(H,63,68)(H,71,72).

What are the key properties of 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid?

3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid has a molecular weight of 1048.25 g/mol, XLogP of 7.71, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid is sourced from PubChem (CID 158674108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).