N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide

C70H123N9O13S — CID 170125100

About N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide

N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide (PubChem CID 170125100) has the molecular formula C70H123N9O13S and a molecular weight of 1330.87 g/mol. Its IUPAC name is N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide.

Molecular Properties

• Compound Name: N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide
• PubChem CID: 170125100
• Molecular Formula: C70H123N9O13S
• Molecular Weight: 1330.87 g/mol
• Exact Mass: 1329.90
• IUPAC Name: N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide
• SMILES: CSc1nnc(-c2ccc(OCCNC(=O)C(CNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)OCC(C)(C)CNC(=O)C(C)C)CNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)OCC(C)(C)CNC(=O)C(C)(C)CC(C)(C)C)cc2)o1
• InChI: InChI=1S/C70H123N9O13S/c1-48(2)56(84)76-40-66(14,15)46-90-69(20,21)33-54(82)74-38-64(10,11)44-87-42-62(6,7)31-52(80)72-35-50(57(85)71-29-30-89-51-27-25-49(26-28-51)58-78-79-60(92-58)93-24)36-73-53(81)32-63(8,9)43-88-45-65(12,13)39-75-55(83)34-70(22,23)91-47-67(16,17)41-77-59(86)68(18,19)37-61(3,4)5/h25-28,48,50H,29-47H2,1-24H3,(H,71,85)(H,72,80)(H,73,81)(H,74,82)(H,75,83)(H,76,84)(H,77,86)
• InChIKey: VZPKBBOUDNAASE-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 288.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1330.87
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide?

The IUPAC name of N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide (CID 170125100) is N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide.

What is the SMILES notation for N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide?

The canonical SMILES for N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide is CSc1nnc(-c2ccc(OCCNC(=O)C(CNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)OCC(C)(C)CNC(=O)C(C)C)CNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)OCC(C)(C)CNC(=O)C(C)(C)CC(C)(C)C)cc2)o1.

What is the InChIKey of N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide?

The InChIKey is VZPKBBOUDNAASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H123N9O13S/c1-48(2)56(84)76-40-66(14,15)46-90-69(20,21)33-54(82)74-38-64(10,11)44-87-42-62(6,7)31-52(80)72-35-50(57(85)71-29-30-89-51-27-25-49(26-28-51)58-78-79-60(92-58)93-24)36-73-53(81)32-63(8,9)43-88-45-65(12,13)39-75-55(83)34-70(22,23)91-47-67(16,17)41-77-59(86)68(18,19)37-61(3,4)5/h25-28,48,50H,29-47H2,1-24H3,(H,71,85)(H,72,80)(H,73,81)(H,74,82)(H,75,83)(H,76,84)(H,77,86).

What are the key properties of N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide?

N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide has a molecular weight of 1330.87 g/mol, XLogP of 9.73, 44 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide is sourced from PubChem (CID 170125100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).