(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C56H62N6O9S — CID 175663104

About (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175663104) has the molecular formula C56H62N6O9S and a molecular weight of 995.21 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175663104
• Molecular Formula: C56H62N6O9S
• Molecular Weight: 995.21 g/mol
• Exact Mass: 994.43
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-c2cc(-c3ccccc3)nc3c2CC(=O)Nc2ccccc2-3)ccc1OCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C56H62N6O9S/c1-34(36-16-18-38(19-17-36)52-35(2)57-33-72-52)58-54(66)46-29-40(63)32-62(46)55(67)53(56(3,4)5)61-49(64)22-23-69-24-25-70-26-27-71-47-21-20-39(28-48(47)68-6)42-30-45(37-12-8-7-9-13-37)60-51-41-14-10-11-15-44(41)59-50(65)31-43(42)51/h7-21,28,30,33-34,40,46,53,63H,22-27,29,31-32H2,1-6H3,(H,58,66)(H,59,65)(H,61,64)/t34-,40+,46-,53+/m0/s1
• InChIKey: IXLVXSJMQLRGDY-RMPZOOHUSA-N
• XLogP: 8.19
• TPSA: 190.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.21
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175663104) is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1cc(-c2cc(-c3ccccc3)nc3c2CC(=O)Nc2ccccc2-3)ccc1OCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is IXLVXSJMQLRGDY-RMPZOOHUSA-N. The full InChI is InChI=1S/C56H62N6O9S/c1-34(36-16-18-38(19-17-36)52-35(2)57-33-72-52)58-54(66)46-29-40(63)32-62(46)55(67)53(56(3,4)5)61-49(64)22-23-69-24-25-70-26-27-71-47-21-20-39(28-48(47)68-6)42-30-45(37-12-8-7-9-13-37)60-51-41-14-10-11-15-44(41)59-50(65)31-43(42)51/h7-21,28,30,33-34,40,46,53,63H,22-27,29,31-32H2,1-6H3,(H,58,66)(H,59,65)(H,61,64)/t34-,40+,46-,53+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 995.21 g/mol, XLogP of 8.19, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[2-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175663104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).