2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C41H68N6O6S — CID 123623203

About 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 123623203) has the molecular formula C41H68N6O6S and a molecular weight of 773.10 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 123623203
• Molecular Formula: C41H68N6O6S
• Molecular Weight: 773.10 g/mol
• Exact Mass: 772.49
• IUPAC Name: 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C)(C)CNC)C(C)C
• InChI: InChI=1S/C41H68N6O6S/c1-12-27(4)35(46(9)39(50)34(26(2)3)45-40(51)41(6,7)25-42-8)32(52-10)24-33(48)47-21-16-19-31(47)36(53-11)28(5)37(49)44-30(38-43-20-22-54-38)23-29-17-14-13-15-18-29/h13-15,17-18,20,22,26-28,30-32,34-37,42,44,49H,12,16,19,21,23-25H2,1-11H3,(H,45,51)
• InChIKey: HTSDIZQWXAGSHH-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 145.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.10
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 123623203) is 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C)(C)CNC)C(C)C.

What is the InChIKey of 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is HTSDIZQWXAGSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N6O6S/c1-12-27(4)35(46(9)39(50)34(26(2)3)45-40(51)41(6,7)25-42-8)32(52-10)24-33(48)47-21-16-19-31(47)36(53-11)28(5)37(49)44-30(38-43-20-22-54-38)23-29-17-14-13-15-18-29/h13-15,17-18,20,22,26-28,30-32,34-37,42,44,49H,12,16,19,21,23-25H2,1-11H3,(H,45,51).

What are the key properties of 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 773.10 g/mol, XLogP of 4.64, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-N-[1-[2-[3-hydroxy-1-methoxy-2-methyl-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 123623203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).