methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate

C87H117FN16O21 — CID 166632693

IUPACmethyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc1ccc(CCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1)CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C87H117FN16O21/c1-113-81(111)63-100(62-79(109)92-32-42-116-46-50-120-54-58-123-59-55-121-51-47-117-43-33-93-80(110)64-125-72-23-15-66(16-24-72)8-5-35-103-83-73(60-94-103)84-96-82(75-12-7-39-124-75)98-104(84)86(89)97-83)61-78(108)91-31-41-115-45-49-119-53-57-122-56-52-118-48-44-114-40-30-90-76(106)25-26-77(107)95-70-21-13-67(14-22-70)27-36-101-65-102(71-9-3-2-4-10-71)87(85(101)112)28-37-99(38-29-87)34-6-11-74(105)68-17-19-69(88)20-18-68/h2-4,7,9-10,12-24,39,60H,5-6,8,11,25-38,40-59,61-65H2,1H3,(H2,89,97)(H,90,106)(H,91,108)(H,92,109)(H,93,110)(H,95,107)
InChIKeyZYHVSYVAXQLBCZ-UHFFFAOYSA-N
MW1741.98 g/mol
LogP4.34
Rot. Bonds63

About methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate

methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate (PubChem CID 166632693) has the molecular formula C87H117FN16O21 and a molecular weight of 1741.98 g/mol. Its IUPAC name is methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate
PubChem CID166632693
Molecular FormulaC87H117FN16O21
Molecular Weight1741.98 g/mol
Exact Mass1740.86
IUPAC Namemethyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc1ccc(CCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1)CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C87H117FN16O21/c1-113-81(111)63-100(62-79(109)92-32-42-116-46-50-120-54-58-123-59-55-121-51-47-117-43-33-93-80(110)64-125-72-23-15-66(16-24-72)8-5-35-103-83-73(60-94-103)84-96-82(75-12-7-39-124-75)98-104(84)86(89)97-83)61-78(108)91-31-41-115-45-49-119-53-57-122-56-52-118-48-44-114-40-30-90-76(106)25-26-77(107)95-70-21-13-67(14-22-70)27-36-101-65-102(71-9-3-2-4-10-71)87(85(101)112)28-37-99(38-29-87)34-6-11-74(105)68-17-19-69(88)20-18-68/h2-4,7,9-10,12-24,39,60H,5-6,8,11,25-38,40-59,61-65H2,1H3,(H2,89,97)(H,90,106)(H,91,108)(H,92,109)(H,93,110)(H,95,107)
InChIKeyZYHVSYVAXQLBCZ-UHFFFAOYSA-N
XLogP4.34
TPSA420.49 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds63
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001741.98
LogP ≤ 54.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate (CID 166632693) is methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate is COC(=O)CN(CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc1ccc(CCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1)CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.
What is the InChIKey of methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?
The InChIKey is ZYHVSYVAXQLBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H117FN16O21/c1-113-81(111)63-100(62-79(109)92-32-42-116-46-50-120-54-58-123-59-55-121-51-47-117-43-33-93-80(110)64-125-72-23-15-66(16-24-72)8-5-35-103-83-73(60-94-103)84-96-82(75-12-7-39-124-75)98-104(84)86(89)97-83)61-78(108)91-31-41-115-45-49-119-53-57-122-56-52-118-48-44-114-40-30-90-76(106)25-26-77(107)95-70-21-13-67(14-22-70)27-36-101-65-102(71-9-3-2-4-10-71)87(85(101)112)28-37-99(38-29-87)34-6-11-74(105)68-17-19-69(88)20-18-68/h2-4,7,9-10,12-24,39,60H,5-6,8,11,25-38,40-59,61-65H2,1H3,(H2,89,97)(H,90,106)(H,91,108)(H,92,109)(H,93,110)(H,95,107).
What are the key properties of methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?
methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate has a molecular weight of 1741.98 g/mol, XLogP of 4.34, 63 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 166632693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).