(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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]amino]butanamide

C52H80N6O6S — CID 165107920

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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]amino]butanamide (PubChem CID 165107920) has the molecular formula C52H80N6O6S and a molecular weight of 917.31 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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]amino]butanamide
• PubChem CID: 165107920
• Molecular Formula: C52H80N6O6S
• Molecular Weight: 917.31 g/mol
• Exact Mass: 916.59
• 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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]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](C(C)C)N(C)Cc1cccc(CC(C)C)c1)C(C)C
• InChI: InChI=1S/C52H80N6O6S/c1-14-36(8)47(57(11)52(62)45(34(4)5)55-50(61)46(35(6)7)56(10)32-40-23-18-22-39(29-40)28-33(2)3)43(63-12)31-44(59)58-26-19-24-42(58)48(64-13)37(9)49(60)54-41(51-53-25-27-65-51)30-38-20-16-15-17-21-38/h15-18,20-23,25,27,29,33-37,41-43,45-48H,14,19,24,26,28,30-32H2,1-13H3,(H,54,60)(H,55,61)/t36-,37+,41-,42-,43+,45-,46-,47-,48+/m0/s1
• InChIKey: HEFCVJYMDODLDH-GBJXPUSWSA-N
• XLogP: 7.96
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.31
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]amino]butanamide (CID 165107920) 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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]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](C(C)C)N(C)Cc1cccc(CC(C)C)c1)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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]amino]butanamide?

The InChIKey is HEFCVJYMDODLDH-GBJXPUSWSA-N. The full InChI is InChI=1S/C52H80N6O6S/c1-14-36(8)47(57(11)52(62)45(34(4)5)55-50(61)46(35(6)7)56(10)32-40-23-18-22-39(29-40)28-33(2)3)43(63-12)31-44(59)58-26-19-24-42(58)48(64-13)37(9)49(60)54-41(51-53-25-27-65-51)30-38-20-16-15-17-21-38/h15-18,20-23,25,27,29,33-37,41-43,45-48H,14,19,24,26,28,30-32H2,1-13H3,(H,54,60)(H,55,61)/t36-,37+,41-,42-,43+,45-,46-,47-,48+/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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]amino]butanamide has a molecular weight of 917.31 g/mol, XLogP of 7.96, 25 rotatable bonds, 2 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-[[(2S)-3-methyl-2-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]butanoyl]amino]butanamide is sourced from PubChem (CID 165107920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).