(2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide

C39H43N9O7 — CID 178016562

About (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide

(2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide (PubChem CID 178016562) has the molecular formula C39H43N9O7 and a molecular weight of 749.83 g/mol. Its IUPAC name is (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide
• PubChem CID: 178016562
• Molecular Formula: C39H43N9O7
• Molecular Weight: 749.83 g/mol
• Exact Mass: 749.33
• IUPAC Name: (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)[C@H](CC(N)=O)N2C(=O)C[C@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C2=O)cc1
• InChI: InChI=1S/C39H43N9O7/c1-2-3-11-30-45-35-36(25-9-6-7-10-26(25)44-37(35)41)47(30)22-23-13-15-24(16-14-23)42-38(54)28(21-29(40)49)48-34(53)20-27(39(48)55)43-31(50)12-5-4-8-19-46-32(51)17-18-33(46)52/h6-7,9-10,13-18,27-28H,2-5,8,11-12,19-22H2,1H3,(H2,40,49)(H2,41,44)(H,42,54)(H,43,50)/t27-,28-/m0/s1
• InChIKey: AUSVUENBANLCPK-NSOVKSMOSA-N
• XLogP: 2.47
• TPSA: 232.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.83
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide?

The IUPAC name of (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide (CID 178016562) is (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide.

What is the SMILES notation for (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide?

The canonical SMILES for (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)[C@H](CC(N)=O)N2C(=O)C[C@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C2=O)cc1.

What is the InChIKey of (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide?

The InChIKey is AUSVUENBANLCPK-NSOVKSMOSA-N. The full InChI is InChI=1S/C39H43N9O7/c1-2-3-11-30-45-35-36(25-9-6-7-10-26(25)44-37(35)41)47(30)22-23-13-15-24(16-14-23)42-38(54)28(21-29(40)49)48-34(53)20-27(39(48)55)43-31(50)12-5-4-8-19-46-32(51)17-18-33(46)52/h6-7,9-10,13-18,27-28H,2-5,8,11-12,19-22H2,1H3,(H2,40,49)(H2,41,44)(H,42,54)(H,43,50)/t27-,28-/m0/s1.

What are the key properties of (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide?

(2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide has a molecular weight of 749.83 g/mol, XLogP of 2.47, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,5-dioxopyrrolidin-1-yl]butanediamide is sourced from PubChem (CID 178016562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).