(2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide

C49H59N7O6S2 — CID 87193528

About (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide

(2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (PubChem CID 87193528) has the molecular formula C49H59N7O6S2 and a molecular weight of 906.19 g/mol. Its IUPAC name is (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
• PubChem CID: 87193528
• Molecular Formula: C49H59N7O6S2
• Molecular Weight: 906.19 g/mol
• Exact Mass: 905.40
• IUPAC Name: (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2csc(CNCC3c4ccccc4-c4ccccc43)n2)C1=O
• InChI: InChI=1S/C49H59N7O6S2/c1-5-34(4)47(48(58)53-44(25-35-13-7-6-8-14-35)45(57)31-55(29-33(2)3)64(61,62)38-21-19-36(20-22-38)26-51-60)56-24-23-54(49(56)59)30-37-32-63-46(52-37)28-50-27-43-41-17-11-9-15-39(41)40-16-10-12-18-42(40)43/h6-22,26,32-34,43-45,47,50,57,60H,5,23-25,27-31H2,1-4H3,(H,53,58)/b51-26+/t34-,44-,45+,47-/m0/s1
• InChIKey: ZESUEQFMWZOBBD-YJWUXMERSA-N
• XLogP: 6.94
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.19
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (CID 87193528) is (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2csc(CNCC3c4ccccc4-c4ccccc43)n2)C1=O.

What is the InChIKey of (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The InChIKey is ZESUEQFMWZOBBD-YJWUXMERSA-N. The full InChI is InChI=1S/C49H59N7O6S2/c1-5-34(4)47(48(58)53-44(25-35-13-7-6-8-14-35)45(57)31-55(29-33(2)3)64(61,62)38-21-19-36(20-22-38)26-51-60)56-24-23-54(49(56)59)30-37-32-63-46(52-37)28-50-27-43-41-17-11-9-15-39(41)40-16-10-12-18-42(40)43/h6-22,26,32-34,43-45,47,50,57,60H,5,23-25,27-31H2,1-4H3,(H,53,58)/b51-26+/t34-,44-,45+,47-/m0/s1.

What are the key properties of (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide has a molecular weight of 906.19 g/mol, XLogP of 6.94, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[3-[[2-[(9H-fluoren-9-ylmethylamino)methyl]-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 87193528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).