[4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C61H98N12O18 — CID 71616812

About [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 71616812) has the molecular formula C61H98N12O18 and a molecular weight of 1287.52 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 71616812
• Molecular Formula: C61H98N12O18
• Molecular Weight: 1287.52 g/mol
• Exact Mass: 1286.71
• IUPAC Name: [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NN)C(C)C)cc1
• InChI: InChI=1S/C61H98N12O18/c1-8-80-40-50-68-54-55(47-13-9-10-14-48(47)66-56(54)63)73(50)43-61(4,5)91-60(79)72(7)22-21-71(6)59(78)90-39-45-16-18-46(19-17-45)65-57(76)49(15-11-12-20-62)67-58(77)53(44(2)3)69-51(74)41-88-37-35-86-33-31-84-29-27-82-25-23-81-24-26-83-28-30-85-32-34-87-36-38-89-42-52(75)70-64/h9-10,13-14,16-19,44,49,53H,8,11-12,15,20-43,62,64H2,1-7H3,(H2,63,66)(H,65,76)(H,67,77)(H,69,74)(H,70,75)/t49-,53-/m0/s1
• InChIKey: RKEBVKVNQKKYFH-RSAFYPLUSA-N
• XLogP: 2.65
• TPSA: 376.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 49
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.52
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 71616812) is [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NN)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is RKEBVKVNQKKYFH-RSAFYPLUSA-N. The full InChI is InChI=1S/C61H98N12O18/c1-8-80-40-50-68-54-55(47-13-9-10-14-48(47)66-56(54)63)73(50)43-61(4,5)91-60(79)72(7)22-21-71(6)59(78)90-39-45-16-18-46(19-17-45)65-57(76)49(15-11-12-20-62)67-58(77)53(44(2)3)69-51(74)41-88-37-35-86-33-31-84-29-27-82-25-23-81-24-26-83-28-30-85-32-34-87-36-38-89-42-52(75)70-64/h9-10,13-14,16-19,44,49,53H,8,11-12,15,20-43,62,64H2,1-7H3,(H2,63,66)(H,65,76)(H,67,77)(H,69,74)(H,70,75)/t49-,53-/m0/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1287.52 g/mol, XLogP of 2.65, 49 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-[[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 71616812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).