methyl N-[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]-N-[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]carbamate

C86H115FN16O21 — CID 162679312

About methyl N-[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]-N-[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]carbamate

methyl N-[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]-N-[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]carbamate (PubChem CID 162679312) has the molecular formula C86H115FN16O21 and a molecular weight of 1727.95 g/mol. Its IUPAC name is methyl N-[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]-N-[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]carbamate.

Molecular Properties

• Compound Name: methyl N-[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]-N-[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]carbamate
• PubChem CID: 162679312
• Molecular Formula: C86H115FN16O21
• Molecular Weight: 1727.95 g/mol
• Exact Mass: 1726.84
• IUPAC Name: methyl N-[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]-N-[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]carbamate
• SMILES: COC(=O)N(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
• InChI: InChI=1S/C86H115FN16O21/c1-112-85(111)100(62-78(108)91-32-42-115-46-50-119-54-58-122-59-55-120-51-47-116-43-33-92-79(109)63-124-71-23-15-65(16-24-71)8-5-35-102-81-72(60-93-102)82-95-80(74-12-7-39-123-74)97-103(82)84(88)96-81)61-77(107)90-31-41-114-45-49-118-53-57-121-56-52-117-48-44-113-40-30-89-75(105)25-26-76(106)94-69-21-13-66(14-22-69)27-36-99-64-101(70-9-3-2-4-10-70)86(83(99)110)28-37-98(38-29-86)34-6-11-73(104)67-17-19-68(87)20-18-67/h2-4,7,9-10,12-24,39,60H,5-6,8,11,25-38,40-59,61-64H2,1H3,(H2,88,96)(H,89,105)(H,90,107)(H,91,108)(H,92,109)(H,94,106)
• InChIKey: LPMUIKNAEQSASJ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 420.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 61
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.95
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[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]-N-[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]carbamate?

The IUPAC name of methyl N-[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]-N-[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]carbamate (CID 162679312) is methyl N-[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]-N-[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]carbamate.

What is the SMILES notation for methyl N-[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]-N-[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]carbamate?

The canonical SMILES for methyl N-[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]-N-[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]carbamate is COC(=O)N(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 N-[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]-N-[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]carbamate?

The InChIKey is LPMUIKNAEQSASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H115FN16O21/c1-112-85(111)100(62-78(108)91-32-42-115-46-50-119-54-58-122-59-55-120-51-47-116-43-33-92-79(109)63-124-71-23-15-65(16-24-71)8-5-35-102-81-72(60-93-102)82-95-80(74-12-7-39-123-74)97-103(82)84(88)96-81)61-77(107)90-31-41-114-45-49-118-53-57-121-56-52-117-48-44-113-40-30-89-75(105)25-26-76(106)94-69-21-13-66(14-22-69)27-36-99-64-101(70-9-3-2-4-10-70)86(83(99)110)28-37-98(38-29-86)34-6-11-73(104)67-17-19-68(87)20-18-67/h2-4,7,9-10,12-24,39,60H,5-6,8,11,25-38,40-59,61-64H2,1H3,(H2,88,96)(H,89,105)(H,90,107)(H,91,108)(H,92,109)(H,94,106).

What are the key properties of methyl N-[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]-N-[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]carbamate?

methyl N-[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]-N-[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]carbamate has a molecular weight of 1727.95 g/mol, XLogP of 4.93, 61 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[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]-N-[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]carbamate is sourced from PubChem (CID 162679312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).