2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid

C48H55N9O9 — CID 164869605

About 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid

2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid (PubChem CID 164869605) has the molecular formula C48H55N9O9 and a molecular weight of 902.02 g/mol. Its IUPAC name is 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid
• PubChem CID: 164869605
• Molecular Formula: C48H55N9O9
• Molecular Weight: 902.02 g/mol
• Exact Mass: 901.41
• IUPAC Name: 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid
• SMILES: CCCCc1nc2c(NC(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)nc3cc(C(=O)O)ccc3c2n1Cc1ccc(CN(C)C)cc1
• InChI: InChI=1S/C48H55N9O9/c1-7-8-9-37-52-42-43(57(37)26-31-12-10-30(11-13-31)25-55(5)6)35-19-16-33(47(63)64)24-36(35)51-44(42)54-48(65)66-27-32-14-17-34(18-15-32)50-45(61)29(4)49-46(62)41(28(2)3)53-38(58)22-23-56-39(59)20-21-40(56)60/h10-21,24,28-29,41H,7-9,22-23,25-27H2,1-6H3,(H,49,62)(H,50,61)(H,53,58)(H,63,64)(H,51,54,65)/t29-,41-/m0/s1
• InChIKey: YIDZMHOISHVBRF-GJPBYDNQSA-N
• XLogP: 5.38
• TPSA: 234.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.02
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid?

The IUPAC name of 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid (CID 164869605) is 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid.

What is the SMILES notation for 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid?

The canonical SMILES for 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid is CCCCc1nc2c(NC(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)nc3cc(C(=O)O)ccc3c2n1Cc1ccc(CN(C)C)cc1.

What is the InChIKey of 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid?

The InChIKey is YIDZMHOISHVBRF-GJPBYDNQSA-N. The full InChI is InChI=1S/C48H55N9O9/c1-7-8-9-37-52-42-43(57(37)26-31-12-10-30(11-13-31)25-55(5)6)35-19-16-33(47(63)64)24-36(35)51-44(42)54-48(65)66-27-32-14-17-34(18-15-32)50-45(61)29(4)49-46(62)41(28(2)3)53-38(58)22-23-56-39(59)20-21-40(56)60/h10-21,24,28-29,41H,7-9,22-23,25-27H2,1-6H3,(H,49,62)(H,50,61)(H,53,58)(H,63,64)(H,51,54,65)/t29-,41-/m0/s1.

What are the key properties of 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid?

2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid has a molecular weight of 902.02 g/mol, XLogP of 5.38, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]imidazo[4,5-c]quinoline-7-carboxylic acid is sourced from PubChem (CID 164869605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).