(2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide

C41H66N6O7S — CID 155014046

About (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide

(2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide (PubChem CID 155014046) has the molecular formula C41H66N6O7S and a molecular weight of 787.08 g/mol. Its IUPAC name is (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide
• PubChem CID: 155014046
• Molecular Formula: C41H66N6O7S
• Molecular Weight: 787.08 g/mol
• Exact Mass: 786.47
• IUPAC Name: (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]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@@H](NC)C(C)C)C(C)(C)O
• InChI: InChI=1S/C41H66N6O7S/c1-12-26(4)34(46(9)40(51)36(41(6,7)52)45-38(50)33(42-8)25(2)3)31(53-10)24-32(48)47-21-16-19-30(47)35(54-11)27(5)37(49)44-29(39-43-20-22-55-39)23-28-17-14-13-15-18-28/h13-15,17-18,20,22,25-27,29-31,33-36,42,52H,12,16,19,21,23-24H2,1-11H3,(H,44,49)(H,45,50)/t26-,27+,29-,30-,31+,33-,34-,35+,36+/m0/s1
• InChIKey: IOOYJFBQCMSJDK-YKPDPYSLSA-N
• XLogP: 3.96
• TPSA: 162.43 Ų
• H-Bond Donors: 4
• 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	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide?

The IUPAC name of (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide (CID 155014046) is (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide.

What is the SMILES notation for (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide?

The canonical SMILES for (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]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@@H](NC)C(C)C)C(C)(C)O.

What is the InChIKey of (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide?

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

What are the key properties of (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide?

(2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide has a molecular weight of 787.08 g/mol, XLogP of 3.96, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-hydroxy-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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanamide is sourced from PubChem (CID 155014046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).