(2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide

C40H64N6O6S — CID 86685738

About (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide

(2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide (PubChem CID 86685738) has the molecular formula C40H64N6O6S and a molecular weight of 757.06 g/mol. Its IUPAC name is (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide
• PubChem CID: 86685738
• Molecular Formula: C40H64N6O6S
• Molecular Weight: 757.06 g/mol
• Exact Mass: 756.46
• IUPAC Name: (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide
• 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(C)(C)NC)C(C)C
• InChI: InChI=1S/C40H64N6O6S/c1-12-26(4)34(45(9)38(49)33(25(2)3)44-39(50)40(6,7)41-8)31(51-10)24-32(47)46-21-16-19-30(46)35(52-11)27(5)36(48)43-29(37-42-20-22-53-37)23-28-17-14-13-15-18-28/h13-15,17-18,20,22,25-27,29-31,33-35,41H,12,16,19,21,23-24H2,1-11H3,(H,43,48)(H,44,50)/t26-,27+,29-,30-,31+,33-,34-,35+/m0/s1
• InChIKey: GTYUIKQQCGSOKT-RMCOTOGESA-N
• XLogP: 4.60
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.06
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide (CID 86685738) is (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide 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(C)(C)NC)C(C)C.

What is the InChIKey of (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide?

The InChIKey is GTYUIKQQCGSOKT-RMCOTOGESA-N. The full InChI is InChI=1S/C40H64N6O6S/c1-12-26(4)34(45(9)38(49)33(25(2)3)44-39(50)40(6,7)41-8)31(51-10)24-32(47)46-21-16-19-30(46)35(52-11)27(5)36(48)43-29(37-42-20-22-53-37)23-28-17-14-13-15-18-28/h13-15,17-18,20,22,25-27,29-31,33-35,41H,12,16,19,21,23-24H2,1-11H3,(H,43,48)(H,44,50)/t26-,27+,29-,30-,31+,33-,34-,35+/m0/s1.

What are the key properties of (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide?

(2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide has a molecular weight of 757.06 g/mol, XLogP of 4.60, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(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]-N,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanamide is sourced from PubChem (CID 86685738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).