11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid

C114H161F2N11O26 — CID 165116581

About 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid

11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (PubChem CID 165116581) has the molecular formula C114H161F2N11O26 and a molecular weight of 2139.59 g/mol. Its IUPAC name is 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid.

Molecular Properties

• Compound Name: 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
• PubChem CID: 165116581
• Molecular Formula: C114H161F2N11O26
• Molecular Weight: 2139.59 g/mol
• Exact Mass: 2138.16
• IUPAC Name: 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
• SMILES: CCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)C(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc1ccc(C(=O)OC(C)(C)c2ccc(C(=O)Nc3cc(F)cc(-c4ncnc5[nH]c(-c6ccc(CCN7CCC8(CC7)CCN(C(=O)c7ccc(OC)c(N9CCC(=O)NC9=O)c7)CC8)cc6)cc45)c3C)c(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C114H161F2N11O26/c1-6-7-8-9-10-11-15-18-21-46-126(104(131)22-19-16-13-12-14-17-20-23-105(132)133)98(110(136)137)35-37-101(128)117-45-54-142-56-58-144-60-62-146-64-66-148-68-70-150-72-74-152-76-75-151-73-71-149-69-67-147-65-63-145-61-59-143-57-55-141-53-40-102(129)118-82-86-26-30-88(31-27-86)111(138)153-113(3,4)90-33-34-92(95(116)78-90)108(134)122-96-80-91(115)79-93(84(96)2)106-94-81-97(121-107(94)120-83-119-106)87-28-24-85(25-29-87)38-47-124-49-41-114(42-50-124)43-51-125(52-44-114)109(135)89-32-36-100(140-5)99(77-89)127-48-39-103(130)123-112(127)139/h24-34,36,77-81,83,98H,6-23,35,37-76,82H2,1-5H3,(H,117,128)(H,118,129)(H,122,134)(H,132,133)(H,136,137)(H,119,120,121)(H,123,130,139)
• InChIKey: FTHJGIVGJSJKJH-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 443.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 79
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2139.59
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The IUPAC name of 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (CID 165116581) is 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid.

What is the SMILES notation for 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The canonical SMILES for 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid is CCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)C(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc1ccc(C(=O)OC(C)(C)c2ccc(C(=O)Nc3cc(F)cc(-c4ncnc5[nH]c(-c6ccc(CCN7CCC8(CC7)CCN(C(=O)c7ccc(OC)c(N9CCC(=O)NC9=O)c7)CC8)cc6)cc45)c3C)c(F)c2)cc1)C(=O)O.

What is the InChIKey of 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The InChIKey is FTHJGIVGJSJKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H161F2N11O26/c1-6-7-8-9-10-11-15-18-21-46-126(104(131)22-19-16-13-12-14-17-20-23-105(132)133)98(110(136)137)35-37-101(128)117-45-54-142-56-58-144-60-62-146-64-66-148-68-70-150-72-74-152-76-75-151-73-71-149-69-67-147-65-63-145-61-59-143-57-55-141-53-40-102(129)118-82-86-26-30-88(31-27-86)111(138)153-113(3,4)90-33-34-92(95(116)78-90)108(134)122-96-80-91(115)79-93(84(96)2)106-94-81-97(121-107(94)120-83-119-106)87-28-24-85(25-29-87)38-47-124-49-41-114(42-50-124)43-51-125(52-44-114)109(135)89-32-36-100(140-5)99(77-89)127-48-39-103(130)123-112(127)139/h24-34,36,77-81,83,98H,6-23,35,37-76,82H2,1-5H3,(H,117,128)(H,118,129)(H,122,134)(H,132,133)(H,136,137)(H,119,120,121)(H,123,130,139).

What are the key properties of 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid has a molecular weight of 2139.59 g/mol, XLogP of 15.75, 79 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxycarbonyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid is sourced from PubChem (CID 165116581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).