[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate

C83H116F2N20O16 — CID 167036891

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (PubChem CID 167036891) has the molecular formula C83H116F2N20O16 and a molecular weight of 1687.96 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
• PubChem CID: 167036891
• Molecular Formula: C83H116F2N20O16
• Molecular Weight: 1687.96 g/mol
• Exact Mass: 1686.88
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
• SMILES: C=C(C)[C@H](NC(=O)CCOCCOCCOCCn1cc(CCCCCC(=O)NCCOCCOCCN2CCN(CCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)CC5C#N)c4c3)CC2)nn1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CC)Cc2nc3c(n2CC(C)(C)O)-c2ccccc2NC3N)cc1
• InChI: InChI=1S/C83H116F2N20O16/c1-6-102(53-69-96-74-75(105(69)55-82(4,5)114)64-15-10-11-16-67(64)94-76(74)87)81(113)121-54-58-19-21-59(22-20-58)93-78(110)68(17-12-27-91-80(88)112)95-79(111)73(57(2)3)97-71(107)26-38-115-42-46-119-47-45-118-41-36-103-52-60(98-99-103)14-8-7-9-18-70(106)90-29-39-116-43-44-117-40-35-101-33-31-100(32-34-101)30-13-37-120-62-23-24-66-65(48-62)63(25-28-89-66)77(109)92-51-72(108)104-56-83(84,85)49-61(104)50-86/h10-11,15-16,19-25,28,48,52,61,68,73,76,94,114H,2,6-9,12-14,17-18,26-27,29-47,49,51,53-56,87H2,1,3-5H3,(H,90,106)(H,92,109)(H,93,110)(H,95,111)(H,97,107)(H3,88,91,112)/t61?,68-,73-,76?/m0/s1
• InChIKey: OMEHKKTYZZGVMO-WRHVDAKPSA-N
• XLogP: 4.90
• TPSA: 455.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 52
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.96
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (CID 167036891) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is C=C(C)[C@H](NC(=O)CCOCCOCCOCCn1cc(CCCCCC(=O)NCCOCCOCCN2CCN(CCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)CC5C#N)c4c3)CC2)nn1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CC)Cc2nc3c(n2CC(C)(C)O)-c2ccccc2NC3N)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

The InChIKey is OMEHKKTYZZGVMO-WRHVDAKPSA-N. The full InChI is InChI=1S/C83H116F2N20O16/c1-6-102(53-69-96-74-75(105(69)55-82(4,5)114)64-15-10-11-16-67(64)94-76(74)87)81(113)121-54-58-19-21-59(22-20-58)93-78(110)68(17-12-27-91-80(88)112)95-79(111)73(57(2)3)97-71(107)26-38-115-42-46-119-47-45-118-41-36-103-52-60(98-99-103)14-8-7-9-18-70(106)90-29-39-116-43-44-117-40-35-101-33-31-100(32-34-101)30-13-37-120-62-23-24-66-65(48-62)63(25-28-89-66)77(109)92-51-72(108)104-56-83(84,85)49-61(104)50-86/h10-11,15-16,19-25,28,48,52,61,68,73,76,94,114H,2,6-9,12-14,17-18,26-27,29-47,49,51,53-56,87H2,1,3-5H3,(H,90,106)(H,92,109)(H,93,110)(H,95,111)(H,97,107)(H3,88,91,112)/t61?,68-,73-,76?/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate has a molecular weight of 1687.96 g/mol, XLogP of 4.90, 52 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[4-[6-[2-[2-[2-[4-[3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbut-3-enoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-amino-1-(2-hydroxy-2-methylpropyl)-4,5-dihydroimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 167036891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).