11-[[6-[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]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid

C114H162F2N12O25 — CID 174348594

IUPAC11-[[6-[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]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid
SMILESCCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)C(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc1cc(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)ccn1)C(C)=O
InChIInChI=1S/C114H162F2N12O25/c1-7-8-9-10-11-12-16-19-22-45-127(105(133)23-20-17-14-13-15-18-21-24-106(134)135)99(85(3)129)32-34-102(130)118-44-53-142-55-57-144-59-61-146-63-65-148-67-69-150-71-73-152-75-74-151-72-70-149-68-66-147-64-62-145-60-58-143-56-54-141-52-38-103(131)119-82-92-76-89(35-43-117-92)111(138)153-113(4,5)90-30-31-93(96(116)78-90)109(136)123-97-80-91(115)79-94(84(97)2)107-95-81-98(122-108(95)121-83-120-107)87-27-25-86(26-28-87)36-46-125-48-39-114(40-49-125)41-50-126(51-42-114)110(137)88-29-33-101(140-6)100(77-88)128-47-37-104(132)124-112(128)139/h25-31,33,35,43,76-81,83,99H,7-24,32,34,36-42,44-75,82H2,1-6H3,(H,118,130)(H,119,131)(H,123,136)(H,134,135)(H,120,121,122)(H,124,132,139)
InChIKeyQCHGWDADBAHOOB-UHFFFAOYSA-N
MW2138.60 g/mol
LogP15.65
Rot. Bonds79

About 11-[[6-[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]-2-pyridinyl]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-[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]-2-pyridinyl]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 174348594) has the molecular formula C114H162F2N12O25 and a molecular weight of 2138.60 g/mol. Its IUPAC name is 11-[[6-[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]-2-pyridinyl]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 Name11-[[6-[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]-2-pyridinyl]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 CID174348594
Molecular FormulaC114H162F2N12O25
Molecular Weight2138.60 g/mol
Exact Mass2137.17
IUPAC Name11-[[6-[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]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid
SMILESCCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)C(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc1cc(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)ccn1)C(C)=O
InChIInChI=1S/C114H162F2N12O25/c1-7-8-9-10-11-12-16-19-22-45-127(105(133)23-20-17-14-13-15-18-21-24-106(134)135)99(85(3)129)32-34-102(130)118-44-53-142-55-57-144-59-61-146-63-65-148-67-69-150-71-73-152-75-74-151-72-70-149-68-66-147-64-62-145-60-58-143-56-54-141-52-38-103(131)119-82-92-76-89(35-43-117-92)111(138)153-113(4,5)90-30-31-93(96(116)78-90)109(136)123-97-80-91(115)79-94(84(97)2)107-95-81-98(122-108(95)121-83-120-107)87-27-25-86(26-28-87)36-46-125-48-39-114(40-49-125)41-50-126(51-42-114)110(137)88-29-33-101(140-6)100(77-88)128-47-37-104(132)124-112(128)139/h25-31,33,35,43,76-81,83,99H,7-24,32,34,36-42,44-75,82H2,1-6H3,(H,118,130)(H,119,131)(H,123,136)(H,134,135)(H,120,121,122)(H,124,132,139)
InChIKeyQCHGWDADBAHOOB-UHFFFAOYSA-N
XLogP15.65
TPSA435.69 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds79
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002138.60
LogP ≤ 515.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 11-[[6-[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]-2-pyridinyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]-undecylamino]-11-oxoundecanoic acid with MolForge

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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-[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]-2-pyridinyl]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-[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]-2-pyridinyl]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 174348594) is 11-[[6-[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]-2-pyridinyl]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-[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]-2-pyridinyl]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-[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]-2-pyridinyl]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)NCc1cc(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)ccn1)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-[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]-2-pyridinyl]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 QCHGWDADBAHOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H162F2N12O25/c1-7-8-9-10-11-12-16-19-22-45-127(105(133)23-20-17-14-13-15-18-21-24-106(134)135)99(85(3)129)32-34-102(130)118-44-53-142-55-57-144-59-61-146-63-65-148-67-69-150-71-73-152-75-74-151-72-70-149-68-66-147-64-62-145-60-58-143-56-54-141-52-38-103(131)119-82-92-76-89(35-43-117-92)111(138)153-113(4,5)90-30-31-93(96(116)78-90)109(136)123-97-80-91(115)79-94(84(97)2)107-95-81-98(122-108(95)121-83-120-107)87-27-25-86(26-28-87)36-46-125-48-39-114(40-49-125)41-50-126(51-42-114)110(137)88-29-33-101(140-6)100(77-88)128-47-37-104(132)124-112(128)139/h25-31,33,35,43,76-81,83,99H,7-24,32,34,36-42,44-75,82H2,1-6H3,(H,118,130)(H,119,131)(H,123,136)(H,134,135)(H,120,121,122)(H,124,132,139).
What are the key properties of 11-[[6-[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]-2-pyridinyl]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-[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]-2-pyridinyl]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 2138.60 g/mol, XLogP of 15.65, 79 rotatable bonds, 6 hydrogen bond donors, and 28 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-[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]-2-pyridinyl]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 174348594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).