methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate

C83H109FN16O17 — CID 166631726

About methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate

methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate (PubChem CID 166631726) has the molecular formula C83H109FN16O17 and a molecular weight of 1621.88 g/mol. Its IUPAC name is methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate
• PubChem CID: 166631726
• Molecular Formula: C83H109FN16O17
• Molecular Weight: 1621.88 g/mol
• Exact Mass: 1620.81
• IUPAC Name: methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate
• SMILES: COC(=O)CN(CC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)Nc1ccc(CCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1)CC(=O)NCCCOCCOCCOCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
• InChI: InChI=1S/C83H109FN16O17/c1-109-77(107)59-96(58-75(105)88-36-10-45-112-50-54-115-55-51-113-46-11-37-89-76(106)60-117-68-27-19-62(20-28-68)12-5-39-99-79-69(56-90-99)80-92-78(71-16-7-47-116-71)94-100(80)82(85)93-79)57-74(104)87-35-9-44-111-49-53-114-52-48-110-43-8-34-86-72(102)29-30-73(103)91-66-25-17-63(18-26-66)31-40-97-61-98(67-13-3-2-4-14-67)83(81(97)108)32-41-95(42-33-83)38-6-15-70(101)64-21-23-65(84)24-22-64/h2-4,7,13-14,16-28,47,56H,5-6,8-12,15,29-46,48-55,57-61H2,1H3,(H2,85,93)(H,86,102)(H,87,104)(H,88,105)(H,89,106)(H,91,103)
• InChIKey: OVGLRCVIBXAHRX-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 383.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 55
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1621.88
LogP ≤ 5	5.83
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 methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate (CID 166631726) is methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate is COC(=O)CN(CC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)Nc1ccc(CCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1)CC(=O)NCCCOCCOCCOCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.

What is the InChIKey of methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate?

The InChIKey is OVGLRCVIBXAHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H109FN16O17/c1-109-77(107)59-96(58-75(105)88-36-10-45-112-50-54-115-55-51-113-46-11-37-89-76(106)60-117-68-27-19-62(20-28-68)12-5-39-99-79-69(56-90-99)80-92-78(71-16-7-47-116-71)94-100(80)82(85)93-79)57-74(104)87-35-9-44-111-49-53-114-52-48-110-43-8-34-86-72(102)29-30-73(103)91-66-25-17-63(18-26-66)31-40-97-61-98(67-13-3-2-4-14-67)83(81(97)108)32-41-95(42-33-83)38-6-15-70(101)64-21-23-65(84)24-22-64/h2-4,7,13-14,16-28,47,56H,5-6,8-12,15,29-46,48-55,57-61H2,1H3,(H2,85,93)(H,86,102)(H,87,104)(H,88,105)(H,89,106)(H,91,103).

What are the key properties of methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate?

methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate has a molecular weight of 1621.88 g/mol, XLogP of 5.83, 55 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-[2-[3-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 166631726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).