[4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C87H131F3N10O14 — CID 130252095

About [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 130252095) has the molecular formula C87H131F3N10O14 and a molecular weight of 1598.05 g/mol. Its IUPAC name is [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 130252095
• Molecular Formula: C87H131F3N10O14
• Molecular Weight: 1598.05 g/mol
• Exact Mass: 1596.98
• IUPAC Name: [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCN2CCOCC2)NC(=O)C(NC(CCCCCN2C(=O)CC(C(CC)(CC)c3ccccccccc3)C2=O)C(F)(F)F)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C87H131F3N10O14/c1-17-59(10)76(69(111-15)54-72(102)99-48-34-40-68(99)78(112-16)60(11)79(104)91-61(12)77(103)63-35-27-25-28-36-63)96(13)84(109)74(57(6)7)95-82(107)75(58(8)9)97(14)85(110)114-55-62-42-44-65(45-43-62)92-80(105)67(39-33-46-98-49-51-113-52-50-98)93-81(106)73(56(4)5)94-70(87(88,89)90)41-31-26-32-47-100-71(101)53-66(83(100)108)86(18-2,19-3)64-37-29-23-21-20-22-24-30-38-64/h20-25,27-30,35-38,42-45,56-61,66-70,73-78,94,103H,17-19,26,31-34,39-41,46-55H2,1-16H3,(H,91,104)(H,92,105)(H,93,106)(H,95,107)/b21-20-,22-20-,23-21-,24-22+,29-23+,30-24+,37-29+,38-30-,64-37+,64-38+
• InChIKey: SNQOCBXNKZYEGB-TVMLPDAESA-N
• XLogP: 11.48
• TPSA: 287.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1598.05
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 130252095) is [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCN2CCOCC2)NC(=O)C(NC(CCCCCN2C(=O)CC(C(CC)(CC)c3ccccccccc3)C2=O)C(F)(F)F)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is SNQOCBXNKZYEGB-TVMLPDAESA-N. The full InChI is InChI=1S/C87H131F3N10O14/c1-17-59(10)76(69(111-15)54-72(102)99-48-34-40-68(99)78(112-16)60(11)79(104)91-61(12)77(103)63-35-27-25-28-36-63)96(13)84(109)74(57(6)7)95-82(107)75(58(8)9)97(14)85(110)114-55-62-42-44-65(45-43-62)92-80(105)67(39-33-46-98-49-51-113-52-50-98)93-81(106)73(56(4)5)94-70(87(88,89)90)41-31-26-32-47-100-71(101)53-66(83(100)108)86(18-2,19-3)64-37-29-23-21-20-22-24-30-38-64/h20-25,27-30,35-38,42-45,56-61,66-70,73-78,94,103H,17-19,26,31-34,39-41,46-55H2,1-16H3,(H,91,104)(H,92,105)(H,93,106)(H,95,107)/b21-20-,22-20-,23-21-,24-22+,29-23+,30-24+,37-29+,38-30-,64-37+,64-38+.

What are the key properties of [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1598.05 g/mol, XLogP of 11.48, 43 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[7-[3-[3-(cyclodecapentaenyl)pentan-3-yl]-2,5-dioxopyrrolidin-1-yl]-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-5-morpholin-4-ylpentanoyl]amino]phenyl]methyl N-[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 130252095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).