15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid

C114H171F2N11O27 — CID 165116515

IUPAC15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)OC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCC(=O)O)C(=O)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC(OC5CCN(CCn6cccc(CN7CCC(=O)NC7=O)c6=O)CC5)CC4)cc3)cc12
InChIInChI=1S/C114H171F2N11O27/c1-87-96(106-97-82-100(121-107(97)120-86-119-106)89-34-32-88(33-35-89)84-125-50-40-94(41-51-125)153-93-38-48-124(49-39-93)53-54-126-47-28-29-90(109(126)136)85-127-52-42-102(129)123-112(127)140)80-92(115)81-99(87)122-108(135)95-37-36-91(79-98(95)116)113(2,3)154-105(134)83-118-101(128)43-55-141-57-59-143-61-63-145-65-67-147-69-71-149-73-75-151-77-78-152-76-74-150-72-70-148-68-66-146-64-62-144-60-58-142-56-46-117-110(137)114(111(138)139,44-26-22-18-14-10-6-4-8-12-16-20-24-30-103(130)131)45-27-23-19-15-11-7-5-9-13-17-21-25-31-104(132)133/h28-29,32-37,47,79-82,86,93-94H,4-27,30-31,38-46,48-78,83-85H2,1-3H3,(H,117,137)(H,118,128)(H,122,135)(H,130,131)(H,132,133)(H,138,139)(H,119,120,121)(H,123,129,140)
InChIKeyCESYJZCUQDWXTQ-UHFFFAOYSA-N
MW2165.67 g/mol
LogP15.64
Rot. Bonds88

About 15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid

15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid (PubChem CID 165116515) has the molecular formula C114H171F2N11O27 and a molecular weight of 2165.67 g/mol. Its IUPAC name is 15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid.

Molecular Properties

Compound Name15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid
PubChem CID165116515
Molecular FormulaC114H171F2N11O27
Molecular Weight2165.67 g/mol
Exact Mass2164.23
IUPAC Name15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)OC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCC(=O)O)C(=O)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC(OC5CCN(CCn6cccc(CN7CCC(=O)NC7=O)c6=O)CC5)CC4)cc3)cc12
InChIInChI=1S/C114H171F2N11O27/c1-87-96(106-97-82-100(121-107(97)120-86-119-106)89-34-32-88(33-35-89)84-125-50-40-94(41-51-125)153-93-38-48-124(49-39-93)53-54-126-47-28-29-90(109(126)136)85-127-52-42-102(129)123-112(127)140)80-92(115)81-99(87)122-108(135)95-37-36-91(79-98(95)116)113(2,3)154-105(134)83-118-101(128)43-55-141-57-59-143-61-63-145-65-67-147-69-71-149-73-75-151-77-78-152-76-74-150-72-70-148-68-66-146-64-62-144-60-58-142-56-46-117-110(137)114(111(138)139,44-26-22-18-14-10-6-4-8-12-16-20-24-30-103(130)131)45-27-23-19-15-11-7-5-9-13-17-21-25-31-104(132)133/h28-29,32-37,47,79-82,86,93-94H,4-27,30-31,38-46,48-78,83-85H2,1-3H3,(H,117,137)(H,118,128)(H,122,135)(H,130,131)(H,132,133)(H,138,139)(H,119,120,121)(H,123,129,140)
InChIKeyCESYJZCUQDWXTQ-UHFFFAOYSA-N
XLogP15.64
TPSA464.95 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds88
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002165.67
LogP ≤ 515.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid?
The IUPAC name of 15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid (CID 165116515) is 15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid.
What is the SMILES notation for 15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid?
The canonical SMILES for 15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid is Cc1c(NC(=O)c2ccc(C(C)(C)OC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCC(=O)O)C(=O)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC(OC5CCN(CCn6cccc(CN7CCC(=O)NC7=O)c6=O)CC5)CC4)cc3)cc12.
What is the InChIKey of 15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid?
The InChIKey is CESYJZCUQDWXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H171F2N11O27/c1-87-96(106-97-82-100(121-107(97)120-86-119-106)89-34-32-88(33-35-89)84-125-50-40-94(41-51-125)153-93-38-48-124(49-39-93)53-54-126-47-28-29-90(109(126)136)85-127-52-42-102(129)123-112(127)140)80-92(115)81-99(87)122-108(135)95-37-36-91(79-98(95)116)113(2,3)154-105(134)83-118-101(128)43-55-141-57-59-143-61-63-145-65-67-147-69-71-149-73-75-151-77-78-152-76-74-150-72-70-148-68-66-146-64-62-144-60-58-142-56-46-117-110(137)114(111(138)139,44-26-22-18-14-10-6-4-8-12-16-20-24-30-103(130)131)45-27-23-19-15-11-7-5-9-13-17-21-25-31-104(132)133/h28-29,32-37,47,79-82,86,93-94H,4-27,30-31,38-46,48-78,83-85H2,1-3H3,(H,117,137)(H,118,128)(H,122,135)(H,130,131)(H,132,133)(H,138,139)(H,119,120,121)(H,123,129,140).
What are the key properties of 15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid?
15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid has a molecular weight of 2165.67 g/mol, XLogP of 15.64, 88 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[2-[4-[[3-[6-[4-[[4-[1-[2-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yloxy]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]nonacosane-1,15,29-tricarboxylic acid is sourced from PubChem (CID 165116515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).