(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C48H57N9O6S2 — CID 146458479

About (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146458479) has the molecular formula C48H57N9O6S2 and a molecular weight of 920.18 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-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-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146458479
• Molecular Formula: C48H57N9O6S2
• Molecular Weight: 920.18 g/mol
• Exact Mass: 919.39
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(CCC4CCN(c5ccc6c(c5)Sc5cc([N+](=O)[O-])ccc5N6)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C48H57N9O6S2/c1-29(2)45(48(60)56-27-37(58)25-40(56)47(59)50-30(3)33-5-7-34(8-6-33)46-31(4)49-28-64-46)41-26-44(52-63-41)55-21-19-53(20-22-55)16-13-32-14-17-54(18-15-32)35-9-11-38-42(23-35)65-43-24-36(57(61)62)10-12-39(43)51-38/h5-12,23-24,26,28-30,32,37,40,45,51,58H,13-22,25,27H2,1-4H3,(H,50,59)/t30-,37+,40-,45+/m0/s1
• InChIKey: AOEHYBNJVVZKEQ-KDRYJSMLSA-N
• XLogP: 8.23
• TPSA: 173.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.18
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-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-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146458479) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-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-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-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-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(CCC4CCN(c5ccc6c(c5)Sc5cc([N+](=O)[O-])ccc5N6)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is AOEHYBNJVVZKEQ-KDRYJSMLSA-N. The full InChI is InChI=1S/C48H57N9O6S2/c1-29(2)45(48(60)56-27-37(58)25-40(56)47(59)50-30(3)33-5-7-34(8-6-33)46-31(4)49-28-64-46)41-26-44(52-63-41)55-21-19-53(20-22-55)16-13-32-14-17-54(18-15-32)35-9-11-38-42(23-35)65-43-24-36(57(61)62)10-12-39(43)51-38/h5-12,23-24,26,28-30,32,37,40,45,51,58H,13-22,25,27H2,1-4H3,(H,50,59)/t30-,37+,40-,45+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 920.18 g/mol, XLogP of 8.23, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[2-[1-(7-nitro-10H-phenothiazin-3-yl)piperidin-4-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146458479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).