N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide

C89H115FN12O15 — CID 170135691

About N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide

N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide (PubChem CID 170135691) has the molecular formula C89H115FN12O15 and a molecular weight of 1611.97 g/mol. Its IUPAC name is N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide.

Molecular Properties

• Compound Name: N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide
• PubChem CID: 170135691
• Molecular Formula: C89H115FN12O15
• Molecular Weight: 1611.97 g/mol
• Exact Mass: 1610.86
• IUPAC Name: N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide
• SMILES: Cc1ccc(C(=O)CCCN2CCC3(CC2)C(=O)N(CCc2ccc(NC(=O)CCC(=O)N(C)CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CN(C)C(=O)CCC(=O)Nc4ccc(CCN5CN(c6ccccc6)C6(CCN(CCCC(=O)c7ccc(F)cc7)CC6)C5=O)cc4)cc2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C89H115FN12O15/c1-68-18-24-71(25-19-68)78(103)16-10-46-97-50-40-88(41-51-97)86(111)99(66-101(88)76-12-6-4-7-13-76)48-38-69-20-30-74(31-21-69)93-80(105)34-36-84(109)95(2)64-82(107)91-44-54-113-56-58-115-60-62-117-63-61-116-59-57-114-55-45-92-83(108)65-96(3)85(110)37-35-81(106)94-75-32-22-70(23-33-75)39-49-100-67-102(77-14-8-5-9-15-77)89(87(100)112)42-52-98(53-43-89)47-11-17-79(104)72-26-28-73(90)29-27-72/h4-9,12-15,18-33H,10-11,16-17,34-67H2,1-3H3,(H,91,107)(H,92,108)(H,93,105)(H,94,106)
• InChIKey: GHNLYHVWKNMNOR-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 290.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.97
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide?

The IUPAC name of N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide (CID 170135691) is N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide.

What is the SMILES notation for N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide?

The canonical SMILES for N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide is Cc1ccc(C(=O)CCCN2CCC3(CC2)C(=O)N(CCc2ccc(NC(=O)CCC(=O)N(C)CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CN(C)C(=O)CCC(=O)Nc4ccc(CCN5CN(c6ccccc6)C6(CCN(CCCC(=O)c7ccc(F)cc7)CC6)C5=O)cc4)cc2)CN3c2ccccc2)cc1.

What is the InChIKey of N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide?

The InChIKey is GHNLYHVWKNMNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H115FN12O15/c1-68-18-24-71(25-19-68)78(103)16-10-46-97-50-40-88(41-51-97)86(111)99(66-101(88)76-12-6-4-7-13-76)48-38-69-20-30-74(31-21-69)93-80(105)34-36-84(109)95(2)64-82(107)91-44-54-113-56-58-115-60-62-117-63-61-116-59-57-114-55-45-92-83(108)65-96(3)85(110)37-35-81(106)94-75-32-22-70(23-33-75)39-49-100-67-102(77-14-8-5-9-15-77)89(87(100)112)42-52-98(53-43-89)47-11-17-79(104)72-26-28-73(90)29-27-72/h4-9,12-15,18-33H,10-11,16-17,34-67H2,1-3H3,(H,91,107)(H,92,108)(H,93,105)(H,94,106).

What are the key properties of N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide?

N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide has a molecular weight of 1611.97 g/mol, XLogP of 8.20, 48 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[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]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N'-methyl-N-[4-[2-[8-[4-(4-methylphenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]phenyl]butanediamide is sourced from PubChem (CID 170135691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).