11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid

C93H129F2N11O18 — CID 174357227

About 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid

11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (PubChem CID 174357227) has the molecular formula C93H129F2N11O18 and a molecular weight of 1727.11 g/mol. Its IUPAC name is 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid.

Molecular Properties

• Compound Name: 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
• PubChem CID: 174357227
• Molecular Formula: C93H129F2N11O18
• Molecular Weight: 1727.11 g/mol
• Exact Mass: 1725.95
• IUPAC Name: 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
• SMILES: C=Nc1[nH]c(-c2ccc(CCN3CCC4(CC3)CCN(C(=O)c3ccc(OC)c(N5CCC(=O)NC5=O)c3)CC4)cc2)cc1/C(=N/C)c1cc(F)cc(NC(=O)c2ccc(C(C)(C)OC(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(C(=O)O)N(CCCCCCCCCCC)C(=O)CCCCCCCCCC(=O)O)cc2F)c1C
• InChI: InChI=1S/C93H129F2N11O18/c1-8-9-10-11-12-13-17-20-23-44-105(83(110)24-21-18-15-14-16-19-22-25-84(111)112)77(90(116)117)33-35-80(107)98-43-52-121-54-56-123-58-57-122-55-53-120-51-38-81(108)99-64-85(113)124-92(3,4)69-31-32-71(74(95)60-69)88(114)101-75-62-70(94)61-72(65(75)2)86(96-5)73-63-76(100-87(73)97-6)67-28-26-66(27-29-67)36-45-103-47-39-93(40-48-103)41-49-104(50-42-93)89(115)68-30-34-79(119-7)78(59-68)106-46-37-82(109)102-91(106)118/h26-32,34,59-63,77,100H,6,8-25,33,35-58,64H2,1-5,7H3,(H,98,107)(H,99,108)(H,101,114)(H,111,112)(H,116,117)(H,102,109,118)/b96-86+
• InChIKey: GWLFYOQSWYSFFL-TVFAHBLDSA-N
• XLogP: 13.99
• TPSA: 368.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 56
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.11
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The IUPAC name of 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (CID 174357227) is 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid.

What is the SMILES notation for 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The canonical SMILES for 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid is C=Nc1[nH]c(-c2ccc(CCN3CCC4(CC3)CCN(C(=O)c3ccc(OC)c(N5CCC(=O)NC5=O)c3)CC4)cc2)cc1/C(=N/C)c1cc(F)cc(NC(=O)c2ccc(C(C)(C)OC(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(C(=O)O)N(CCCCCCCCCCC)C(=O)CCCCCCCCCC(=O)O)cc2F)c1C.

What is the InChIKey of 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The InChIKey is GWLFYOQSWYSFFL-TVFAHBLDSA-N. The full InChI is InChI=1S/C93H129F2N11O18/c1-8-9-10-11-12-13-17-20-23-44-105(83(110)24-21-18-15-14-16-19-22-25-84(111)112)77(90(116)117)33-35-80(107)98-43-52-121-54-56-123-58-57-122-55-53-120-51-38-81(108)99-64-85(113)124-92(3,4)69-31-32-71(74(95)60-69)88(114)101-75-62-70(94)61-72(65(75)2)86(96-5)73-63-76(100-87(73)97-6)67-28-26-66(27-29-67)36-45-103-47-39-93(40-48-103)41-49-104(50-42-93)89(115)68-30-34-79(119-7)78(59-68)106-46-37-82(109)102-91(106)118/h26-32,34,59-63,77,100H,6,8-25,33,35-58,64H2,1-5,7H3,(H,98,107)(H,99,108)(H,101,114)(H,111,112)(H,116,117)(H,102,109,118)/b96-86+.

What are the key properties of 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid has a molecular weight of 1727.11 g/mol, XLogP of 13.99, 56 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[C-[5-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-2-(methylideneamino)-1H-pyrrol-3-yl]-N-methylcarbonimidoyl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid is sourced from PubChem (CID 174357227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).