2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C52H82N8O7 — CID 138691926

About 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 138691926) has the molecular formula C52H82N8O7 and a molecular weight of 931.28 g/mol. Its IUPAC name is 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 138691926
• Molecular Formula: C52H82N8O7
• Molecular Weight: 931.28 g/mol
• Exact Mass: 930.63
• IUPAC Name: 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nnc(-c2ccccc2)o1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCCCCN)C(C)C
• InChI: InChI=1S/C52H82N8O7/c1-12-36(6)46(59(9)52(64)44(34(2)3)55-49(63)45(35(4)5)58(8)30-22-14-13-21-29-53)42(65-10)33-43(61)60-31-23-28-41(60)47(66-11)37(7)48(62)54-40(32-38-24-17-15-18-25-38)51-57-56-50(67-51)39-26-19-16-20-27-39/h15-20,24-27,34-37,40-42,44-47H,12-14,21-23,28-33,53H2,1-11H3,(H,54,62)(H,55,63)/t36?,37?,40?,41-,42?,44?,45?,46?,47?/m0/s1
• InChIKey: DBGYXRZKNFKGCD-OMVTWSLVSA-N
• XLogP: 6.67
• TPSA: 185.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.28
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 138691926) is 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nnc(-c2ccccc2)o1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCCCCN)C(C)C.

What is the InChIKey of 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is DBGYXRZKNFKGCD-OMVTWSLVSA-N. The full InChI is InChI=1S/C52H82N8O7/c1-12-36(6)46(59(9)52(64)44(34(2)3)55-49(63)45(35(4)5)58(8)30-22-14-13-21-29-53)42(65-10)33-43(61)60-31-23-28-41(60)47(66-11)37(7)48(62)54-40(32-38-24-17-15-18-25-38)51-57-56-50(67-51)39-26-19-16-20-27-39/h15-20,24-27,34-37,40-42,44-47H,12-14,21-23,28-33,53H2,1-11H3,(H,54,62)(H,55,63)/t36?,37?,40?,41-,42?,44?,45?,46?,47?/m0/s1.

What are the key properties of 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 931.28 g/mol, XLogP of 6.67, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 138691926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).