2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C39H63N7O5S2 — CID 10234256

About 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 10234256) has the molecular formula C39H63N7O5S2 and a molecular weight of 774.11 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 10234256
• Molecular Formula: C39H63N7O5S2
• Molecular Weight: 774.11 g/mol
• Exact Mass: 773.43
• IUPAC Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)NCc1ccc(-c2csnn2)cc1)SC)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C39H63N7O5S2/c1-12-26(6)37(45(9)39(50)35(24(2)3)41-38(49)36(25(4)5)44(7)8)31(51-10)20-34(48)46-19-13-14-30(46)32(52-11)21-33(47)40-22-27-15-17-28(18-16-27)29-23-53-43-42-29/h15-18,23-26,30-32,35-37H,12-14,19-22H2,1-11H3,(H,40,47)(H,41,49)
• InChIKey: IYZLDDZXMUTOFG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.11
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 10234256) is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)NCc1ccc(-c2csnn2)cc1)SC)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is IYZLDDZXMUTOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N7O5S2/c1-12-26(6)37(45(9)39(50)35(24(2)3)41-38(49)36(25(4)5)44(7)8)31(51-10)20-34(48)46-19-13-14-30(46)32(52-11)21-33(47)40-22-27-15-17-28(18-16-27)29-23-53-43-42-29/h15-18,23-26,30-32,35-37H,12-14,19-22H2,1-11H3,(H,40,47)(H,41,49).

What are the key properties of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 774.11 g/mol, XLogP of 4.94, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-oxo-3-[[4-(thiadiazol-4-yl)phenyl]methylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 10234256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).