(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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

C47H56N10O6S2 — CID 170128113

About (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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 170128113) has the molecular formula C47H56N10O6S2 and a molecular weight of 921.16 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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: 170128113
• Molecular Formula: C47H56N10O6S2
• Molecular Weight: 921.16 g/mol
• Exact Mass: 920.38
• IUPAC Name: (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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(c2cc(N3CCN(CCC4CCN(c5ccc6c(c5)Sc5cc([N+](=O)[O-])cnc5N6)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C47H56N10O6S2/c1-28(2)43(47(60)56-26-36(58)23-38(56)46(59)50-29(3)32-5-7-33(8-6-32)44-30(4)49-27-64-44)39-24-42(52-63-39)55-19-17-53(18-20-55)14-11-31-12-15-54(16-13-31)34-9-10-37-40(21-34)65-41-22-35(57(61)62)25-48-45(41)51-37/h5-10,21-22,24-25,27-29,31,36,38,43,58H,11-20,23,26H2,1-4H3,(H,48,51)(H,50,59)/t29-,36+,38-,43?/m0/s1
• InChIKey: PPQKAYXUDLTTJK-FKTJVHHZSA-N
• XLogP: 7.63
• TPSA: 186.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.16
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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 170128113) is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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(c2cc(N3CCN(CCC4CCN(c5ccc6c(c5)Sc5cc([N+](=O)[O-])cnc5N6)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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 PPQKAYXUDLTTJK-FKTJVHHZSA-N. The full InChI is InChI=1S/C47H56N10O6S2/c1-28(2)43(47(60)56-26-36(58)23-38(56)46(59)50-29(3)32-5-7-33(8-6-32)44-30(4)49-27-64-44)39-24-42(52-63-39)55-19-17-53(18-20-55)14-11-31-12-15-54(16-13-31)34-9-10-37-40(21-34)65-41-22-35(57(61)62)25-48-45(41)51-37/h5-10,21-22,24-25,27-29,31,36,38,43,58H,11-20,23,26H2,1-4H3,(H,48,51)(H,50,59)/t29-,36+,38-,43?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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 921.16 g/mol, XLogP of 7.63, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-[2-[1-(3-nitro-10H-pyrido[3,2-b][1,4]benzothiazin-7-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 170128113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).