2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

C42H64N8O6S — CID 146360188

About 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 146360188) has the molecular formula C42H64N8O6S and a molecular weight of 809.09 g/mol. Its IUPAC name is 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
• PubChem CID: 146360188
• Molecular Formula: C42H64N8O6S
• Molecular Weight: 809.09 g/mol
• Exact Mass: 808.47
• IUPAC Name: 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1ncc[nH]1
• InChI: InChI=1S/C42H64N8O6S/c1-10-28(4)38(49(7)36(52)25-46-41(54)37(27(2)3)48(6)26-34-43-18-19-44-34)33(55-8)24-35(51)50-21-14-17-32(50)39(56-9)29(5)40(53)47-31(42-45-20-22-57-42)23-30-15-12-11-13-16-30/h11-13,15-16,18-20,22,27-29,31-33,37-39H,10,14,17,21,23-26H2,1-9H3,(H,43,44)(H,46,54)(H,47,53)
• InChIKey: DHZQRYBHABDXPX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 162.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.09
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The IUPAC name of 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (CID 146360188) is 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.

What is the SMILES notation for 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The canonical SMILES for 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1ncc[nH]1.

What is the InChIKey of 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The InChIKey is DHZQRYBHABDXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N8O6S/c1-10-28(4)38(49(7)36(52)25-46-41(54)37(27(2)3)48(6)26-34-43-18-19-44-34)33(55-8)24-35(51)50-21-14-17-32(50)39(56-9)29(5)40(53)47-31(42-45-20-22-57-42)23-30-15-12-11-13-16-30/h11-13,15-16,18-20,22,27-29,31-33,37-39H,10,14,17,21,23-26H2,1-9H3,(H,43,44)(H,46,54)(H,47,53).

What are the key properties of 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 809.09 g/mol, XLogP of 4.46, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1H-imidazol-2-ylmethyl(methyl)amino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 146360188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).