[4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate

C40H52N12O8 — CID 155097571

About [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate

[4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate (PubChem CID 155097571) has the molecular formula C40H52N12O8 and a molecular weight of 828.93 g/mol. Its IUPAC name is [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
• PubChem CID: 155097571
• Molecular Formula: C40H52N12O8
• Molecular Weight: 828.93 g/mol
• Exact Mass: 828.40
• IUPAC Name: [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
• SMILES: CCOCc1nc2c(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C4(C(=O)NCCCN=[N+]=[N-])CCC4)cc3)nc3ccccc3c2n1CC(C)(C)O
• InChI: InChI=1S/C40H52N12O8/c1-4-59-23-30-49-31-32(52(30)24-39(2,3)58)27-10-5-6-11-28(27)47-33(31)50-38(57)60-22-25-13-15-26(16-14-25)46-34(53)29(12-7-19-44-37(41)56)48-36(55)40(17-8-18-40)35(54)43-20-9-21-45-51-42/h5-6,10-11,13-16,29,58H,4,7-9,12,17-24H2,1-3H3,(H,43,54)(H,46,53)(H,48,55)(H3,41,44,56)(H,47,50,57)/t29-/m0/s1
• InChIKey: USALRDLRAVBESL-LJAQVGFWSA-N
• XLogP: 4.50
• TPSA: 289.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.93
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate (CID 155097571) is [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate is CCOCc1nc2c(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C4(C(=O)NCCCN=[N+]=[N-])CCC4)cc3)nc3ccccc3c2n1CC(C)(C)O.

What is the InChIKey of [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?

The InChIKey is USALRDLRAVBESL-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H52N12O8/c1-4-59-23-30-49-31-32(52(30)24-39(2,3)58)27-10-5-6-11-28(27)47-33(31)50-38(57)60-22-25-13-15-26(16-14-25)46-34(53)29(12-7-19-44-37(41)56)48-36(55)40(17-8-18-40)35(54)43-20-9-21-45-51-42/h5-6,10-11,13-16,29,58H,4,7-9,12,17-24H2,1-3H3,(H,43,54)(H,46,53)(H,48,55)(H3,41,44,56)(H,47,50,57)/t29-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?

[4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate has a molecular weight of 828.93 g/mol, XLogP of 4.50, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[1-(3-azidopropylcarbamoyl)cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate is sourced from PubChem (CID 155097571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).