11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid

C116H165F2N11O25 — CID 174348579

About 11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid

11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid (PubChem CID 174348579) has the molecular formula C116H165F2N11O25 and a molecular weight of 2151.64 g/mol. Its IUPAC name is 11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid.

Molecular Properties

• Compound Name: 11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid
• PubChem CID: 174348579
• Molecular Formula: C116H165F2N11O25
• Molecular Weight: 2151.64 g/mol
• Exact Mass: 2150.19
• IUPAC Name: 11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid
• SMILES: CCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)C(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc1ccc(CC(=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(C)=O
• InChI: InChI=1S/C116H165F2N11O25/c1-7-8-9-10-11-12-16-19-22-47-128(107(134)23-20-17-14-13-15-18-21-24-108(135)136)101(87(3)130)36-38-104(131)119-46-55-143-57-59-145-61-63-147-65-67-149-69-71-151-73-75-153-77-76-152-74-72-150-70-68-148-66-64-146-62-60-144-58-56-142-54-41-105(132)120-84-90-27-25-89(26-28-90)78-109(137)154-115(4,5)93-34-35-95(98(118)80-93)112(138)124-99-82-94(117)81-96(86(99)2)110-97-83-100(123-111(97)122-85-121-110)91-31-29-88(30-32-91)39-48-126-50-42-116(43-51-126)44-52-127(53-45-116)113(139)92-33-37-103(141-6)102(79-92)129-49-40-106(133)125-114(129)140/h25-35,37,79-83,85,101H,7-24,36,38-78,84H2,1-6H3,(H,119,131)(H,120,132)(H,124,138)(H,135,136)(H,121,122,123)(H,125,133,140)
• InChIKey: NLGFIOBZCQAJID-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 422.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 80
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2151.64
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	6
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-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid?

The IUPAC name of 11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid (CID 174348579) is 11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid.

What is the SMILES notation for 11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid?

The canonical SMILES for 11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid is CCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)C(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc1ccc(CC(=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(C)=O.

What is the InChIKey of 11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid?

The InChIKey is NLGFIOBZCQAJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H165F2N11O25/c1-7-8-9-10-11-12-16-19-22-47-128(107(134)23-20-17-14-13-15-18-21-24-108(135)136)101(87(3)130)36-38-104(131)119-46-55-143-57-59-145-61-63-147-65-67-149-69-71-151-73-75-153-77-76-152-74-72-150-70-68-148-66-64-146-62-60-144-58-56-142-54-41-105(132)120-84-90-27-25-89(26-28-90)78-109(137)154-115(4,5)93-34-35-95(98(118)80-93)112(138)124-99-82-94(117)81-96(86(99)2)110-97-83-100(123-111(97)122-85-121-110)91-31-29-88(30-32-91)39-48-126-50-42-116(43-51-126)44-52-127(53-45-116)113(139)92-33-37-103(141-6)102(79-92)129-49-40-106(133)125-114(129)140/h25-35,37,79-83,85,101H,7-24,36,38-78,84H2,1-6H3,(H,119,131)(H,120,132)(H,124,138)(H,135,136)(H,121,122,123)(H,125,133,140).

What are the key properties of 11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid?

11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid has a molecular weight of 2151.64 g/mol, XLogP of 16.18, 80 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[2-[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-yloxy]-2-oxoethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid is sourced from PubChem (CID 174348579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).