(2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide

C41H66N6O7S — CID 146820032

About (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide

(2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide (PubChem CID 146820032) has the molecular formula C41H66N6O7S and a molecular weight of 787.08 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide
• PubChem CID: 146820032
• Molecular Formula: C41H66N6O7S
• Molecular Weight: 787.08 g/mol
• Exact Mass: 786.47
• IUPAC Name: (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C)O
• InChI: InChI=1S/C41H66N6O7S/c1-12-26(4)36(46(9)41(52)34(28(6)48)44-39(51)35(25(2)3)45(7)8)32(53-10)24-33(49)47-21-16-19-31(47)37(54-11)27(5)38(50)43-30(40-42-20-22-55-40)23-29-17-14-13-15-18-29/h13-15,17-18,20,22,25-28,30-32,34-37,48H,12,16,19,21,23-24H2,1-11H3,(H,43,50)(H,44,51)/t26-,27+,28-,30-,31-,32+,34-,35-,36-,37+/m0/s1
• InChIKey: SBWAWBVAFWYMLJ-ZFLUHVPBSA-N
• XLogP: 3.92
• TPSA: 153.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.08
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide (CID 146820032) is (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C)O.

What is the InChIKey of (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

The InChIKey is SBWAWBVAFWYMLJ-ZFLUHVPBSA-N. The full InChI is InChI=1S/C41H66N6O7S/c1-12-26(4)36(46(9)41(52)34(28(6)48)44-39(51)35(25(2)3)45(7)8)32(53-10)24-33(49)47-21-16-19-31(47)37(54-11)27(5)38(50)43-30(40-42-20-22-55-40)23-29-17-14-13-15-18-29/h13-15,17-18,20,22,25-28,30-32,34-37,48H,12,16,19,21,23-24H2,1-11H3,(H,43,50)(H,44,51)/t26-,27+,28-,30-,31-,32+,34-,35-,36-,37+/m0/s1.

What are the key properties of (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

(2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide has a molecular weight of 787.08 g/mol, XLogP of 3.92, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 146820032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).