[(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate

C64H88N10O13 — CID 158969479

About [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate

[(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 158969479) has the molecular formula C64H88N10O13 and a molecular weight of 1205.46 g/mol. Its IUPAC name is [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 158969479
• Molecular Formula: C64H88N10O13
• Molecular Weight: 1205.46 g/mol
• Exact Mass: 1204.65
• IUPAC Name: [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCCCc1nc2c(CC(=O)OCc3ccc(CC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](OC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])C(C)C)cc3)nc3ccccc3c2n1Cc1ccc(CN(CCC2CC2)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C64H88N10O13/c1-7-8-15-55-71-58-53(69-51-13-10-9-12-50(51)59(58)74(55)42-48-22-20-47(21-23-48)41-73(30-26-45-16-17-45)63(80)87-64(4,5)6)40-57(77)85-43-49-24-18-46(19-25-49)39-54(75)52(14-11-28-67-62(65)79)70-61(78)60(44(2)3)86-56(76)27-31-81-33-35-83-37-38-84-36-34-82-32-29-68-72-66/h9-10,12-13,18-25,44-45,52,60H,7-8,11,14-17,26-43H2,1-6H3,(H,70,78)(H3,65,67,79)/t52-,60-/m1/s1
• InChIKey: MMXLFDOKVOEVKS-WNTVMEAESA-N
• XLogP: 9.18
• TPSA: 299.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.46
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate (CID 158969479) is [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate is CCCCc1nc2c(CC(=O)OCc3ccc(CC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](OC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])C(C)C)cc3)nc3ccccc3c2n1Cc1ccc(CN(CCC2CC2)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is MMXLFDOKVOEVKS-WNTVMEAESA-N. The full InChI is InChI=1S/C64H88N10O13/c1-7-8-15-55-71-58-53(69-51-13-10-9-12-50(51)59(58)74(55)42-48-22-20-47(21-23-48)41-73(30-26-45-16-17-45)63(80)87-64(4,5)6)40-57(77)85-43-49-24-18-46(19-25-49)39-54(75)52(14-11-28-67-62(65)79)70-61(78)60(44(2)3)86-56(76)27-31-81-33-35-83-37-38-84-36-34-82-32-29-68-72-66/h9-10,12-13,18-25,44-45,52,60H,7-8,11,14-17,26-43H2,1-6H3,(H,70,78)(H3,65,67,79)/t52-,60-/m1/s1.

What are the key properties of [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate?

[(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1205.46 g/mol, XLogP of 9.18, 40 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(3R)-1-[4-[[2-[2-butyl-1-[[4-[[2-cyclopropylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]acetyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 158969479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).