N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide

C76H136N8O15S — CID 170012862

About N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide

N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide (PubChem CID 170012862) has the molecular formula C76H136N8O15S and a molecular weight of 1434.03 g/mol. Its IUPAC name is N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide.

Molecular Properties

• Compound Name: N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide
• PubChem CID: 170012862
• Molecular Formula: C76H136N8O15S
• Molecular Weight: 1434.03 g/mol
• Exact Mass: 1432.98
• IUPAC Name: N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide
• SMILES: CC(C)(C)CCC(C)(C)C(=O)NCC(C)(C)COCC(C)(C)CC(=O)NCC(C)(C)COCC(C)(C)CC(=O)NCCOc1cc(OCCNC(=O)CC(C)(C)OCC(C)(C)CNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)C(C)(C)CCC(C)(C)C)cc(-c2nnc(S(C)(=O)=O)o2)c1
• InChI: InChI=1S/C76H136N8O15S/c1-65(2,3)28-30-74(21,22)62(89)81-45-71(15,16)51-94-48-68(9,10)40-58(86)79-43-70(13,14)50-93-47-67(7,8)39-57(85)77-32-34-96-55-36-54(61-83-84-64(99-61)100(27,91)92)37-56(38-55)97-35-33-78-60(88)42-76(25,26)98-53-73(19,20)44-80-59(87)41-69(11,12)49-95-52-72(17,18)46-82-63(90)75(23,24)31-29-66(4,5)6/h36-38H,28-35,39-53H2,1-27H3,(H,77,85)(H,78,88)(H,79,86)(H,80,87)(H,81,89)(H,82,90)
• InChIKey: ZMCVWSPEUMVNKA-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 303.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 47
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1434.03
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide?

The IUPAC name of N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide (CID 170012862) is N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide.

What is the SMILES notation for N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide?

The canonical SMILES for N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide is CC(C)(C)CCC(C)(C)C(=O)NCC(C)(C)COCC(C)(C)CC(=O)NCC(C)(C)COCC(C)(C)CC(=O)NCCOc1cc(OCCNC(=O)CC(C)(C)OCC(C)(C)CNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)C(C)(C)CCC(C)(C)C)cc(-c2nnc(S(C)(=O)=O)o2)c1.

What is the InChIKey of N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide?

The InChIKey is ZMCVWSPEUMVNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H136N8O15S/c1-65(2,3)28-30-74(21,22)62(89)81-45-71(15,16)51-94-48-68(9,10)40-58(86)79-43-70(13,14)50-93-47-67(7,8)39-57(85)77-32-34-96-55-36-54(61-83-84-64(99-61)100(27,91)92)37-56(38-55)97-35-33-78-60(88)42-76(25,26)98-53-73(19,20)44-80-59(87)41-69(11,12)49-95-52-72(17,18)46-82-63(90)75(23,24)31-29-66(4,5)6/h36-38H,28-35,39-53H2,1-27H3,(H,77,85)(H,78,88)(H,79,86)(H,80,87)(H,81,89)(H,82,90).

What are the key properties of N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide?

N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide has a molecular weight of 1434.03 g/mol, XLogP of 11.89, 47 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide is sourced from PubChem (CID 170012862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).