11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid

C113H160F2N12O26 — CID 165116510

IUPAC11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
SMILESCCCCCCCCCCCN(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)cn1)C(=O)O
InChIInChI=1S/C113H160F2N12O26/c1-6-7-8-9-10-11-15-18-21-44-126(103(131)22-19-16-13-12-14-17-20-23-104(132)133)97(109(136)137)33-35-100(128)116-43-52-142-54-56-144-58-60-146-62-64-148-66-68-150-70-72-152-74-73-151-71-69-149-67-65-147-63-61-145-59-57-143-55-53-141-51-38-101(129)118-81-90-31-28-87(80-117-90)110(138)153-112(3,4)88-30-32-91(94(115)76-88)107(134)122-95-78-89(114)77-92(83(95)2)105-93-79-96(121-106(93)120-82-119-105)85-26-24-84(25-27-85)36-45-124-47-39-113(40-48-124)41-49-125(50-42-113)108(135)86-29-34-99(140-5)98(75-86)127-46-37-102(130)123-111(127)139/h24-32,34,75-80,82,97H,6-23,33,35-74,81H2,1-5H3,(H,116,128)(H,118,129)(H,122,134)(H,132,133)(H,136,137)(H,119,120,121)(H,123,130,139)
InChIKeyQDABOTXYIUNVTQ-UHFFFAOYSA-N
MW2140.58 g/mol
LogP15.14
Rot. Bonds79

About 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid

11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (PubChem CID 165116510) has the molecular formula C113H160F2N12O26 and a molecular weight of 2140.58 g/mol. Its IUPAC name is 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid.

Molecular Properties

Compound Name11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
PubChem CID165116510
Molecular FormulaC113H160F2N12O26
Molecular Weight2140.58 g/mol
Exact Mass2139.15
IUPAC Name11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
SMILESCCCCCCCCCCCN(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)cn1)C(=O)O
InChIInChI=1S/C113H160F2N12O26/c1-6-7-8-9-10-11-15-18-21-44-126(103(131)22-19-16-13-12-14-17-20-23-104(132)133)97(109(136)137)33-35-100(128)116-43-52-142-54-56-144-58-60-146-62-64-148-66-68-150-70-72-152-74-73-151-71-69-149-67-65-147-63-61-145-59-57-143-55-53-141-51-38-101(129)118-81-90-31-28-87(80-117-90)110(138)153-112(3,4)88-30-32-91(94(115)76-88)107(134)122-95-78-89(114)77-92(83(95)2)105-93-79-96(121-106(93)120-82-119-105)85-26-24-84(25-27-85)36-45-124-47-39-113(40-48-124)41-49-125(50-42-113)108(135)86-29-34-99(140-5)98(75-86)127-46-37-102(130)123-111(127)139/h24-32,34,75-80,82,97H,6-23,33,35-74,81H2,1-5H3,(H,116,128)(H,118,129)(H,122,134)(H,132,133)(H,136,137)(H,119,120,121)(H,123,130,139)
InChIKeyQDABOTXYIUNVTQ-UHFFFAOYSA-N
XLogP15.14
TPSA455.92 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds79
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002140.58
LogP ≤ 515.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid with MolForge

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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-[[5-[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]-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-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (CID 165116510) is 11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[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]-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-[[5-[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]-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-[[5-[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]-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)cn1)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-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?
The InChIKey is QDABOTXYIUNVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H160F2N12O26/c1-6-7-8-9-10-11-15-18-21-44-126(103(131)22-19-16-13-12-14-17-20-23-104(132)133)97(109(136)137)33-35-100(128)116-43-52-142-54-56-144-58-60-146-62-64-148-66-68-150-70-72-152-74-73-151-71-69-149-67-65-147-63-61-145-59-57-143-55-53-141-51-38-101(129)118-81-90-31-28-87(80-117-90)110(138)153-112(3,4)88-30-32-91(94(115)76-88)107(134)122-95-78-89(114)77-92(83(95)2)105-93-79-96(121-106(93)120-82-119-105)85-26-24-84(25-27-85)36-45-124-47-39-113(40-48-124)41-49-125(50-42-113)108(135)86-29-34-99(140-5)98(75-86)127-46-37-102(130)123-111(127)139/h24-32,34,75-80,82,97H,6-23,33,35-74,81H2,1-5H3,(H,116,128)(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-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?
11-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid has a molecular weight of 2140.58 g/mol, XLogP of 15.14, 79 rotatable bonds, 7 hydrogen bond donors, and 28 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-[[5-[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]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid is sourced from PubChem (CID 165116510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).