(2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide

C77H74N10O7 — CID 178016567

About (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide

(2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide (PubChem CID 178016567) has the molecular formula C77H74N10O7 and a molecular weight of 1251.50 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide
• PubChem CID: 178016567
• Molecular Formula: C77H74N10O7
• Molecular Weight: 1251.50 g/mol
• Exact Mass: 1250.57
• IUPAC Name: (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C77H74N10O7/c1-2-3-41-65-83-71-72(61-39-24-25-40-62(61)81-73(71)78)87(65)52-53-43-45-60(46-44-53)79-74(93)64(51-68(90)85-77(57-33-17-7-18-34-57,58-35-19-8-20-36-58)59-37-21-9-22-38-59)82-75(94)63(80-66(88)42-23-10-26-49-86-69(91)47-48-70(86)92)50-67(89)84-76(54-27-11-4-12-28-54,55-29-13-5-14-30-55)56-31-15-6-16-32-56/h4-9,11-22,24-25,27-40,43-48,63-64H,2-3,10,23,26,41-42,49-52H2,1H3,(H2,78,81)(H,79,93)(H,80,88)(H,82,94)(H,84,89)(H,85,90)/t63-,64-/m0/s1
• InChIKey: SMEXGJDGMUPPBE-VKOZLBNWSA-N
• XLogP: 10.95
• TPSA: 239.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1251.50
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide (CID 178016567) is (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide?

The InChIKey is SMEXGJDGMUPPBE-VKOZLBNWSA-N. The full InChI is InChI=1S/C77H74N10O7/c1-2-3-41-65-83-71-72(61-39-24-25-40-62(61)81-73(71)78)87(65)52-53-43-45-60(46-44-53)79-74(93)64(51-68(90)85-77(57-33-17-7-18-34-57,58-35-19-8-20-36-58)59-37-21-9-22-38-59)82-75(94)63(80-66(88)42-23-10-26-49-86-69(91)47-48-70(86)92)50-67(89)84-76(54-27-11-4-12-28-54,55-29-13-5-14-30-55)56-31-15-6-16-32-56/h4-9,11-22,24-25,27-40,43-48,63-64H,2-3,10,23,26,41-42,49-52H2,1H3,(H2,78,81)(H,79,93)(H,80,88)(H,82,94)(H,84,89)(H,85,90)/t63-,64-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide?

(2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide has a molecular weight of 1251.50 g/mol, XLogP of 10.95, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-1,4-dioxo-4-(tritylamino)butan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-tritylbutanediamide is sourced from PubChem (CID 178016567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).