N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide

C31H35N5O7S2 — CID 509654

About N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide

N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide (PubChem CID 509654) has the molecular formula C31H35N5O7S2 and a molecular weight of 653.78 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide
• PubChem CID: 509654
• Molecular Formula: C31H35N5O7S2
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.20
• IUPAC Name: N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide
• SMILES: CC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc([N+](=O)[O-])ccc3C)cc2s1
• InChI: InChI=1S/C31H35N5O7S2/c1-19(2)17-35(45(42,43)24-12-13-26-29(16-24)44-31(34-26)32-21(4)37)18-28(38)27(14-22-8-6-5-7-9-22)33-30(39)25-15-23(36(40)41)11-10-20(25)3/h5-13,15-16,19,27-28,38H,14,17-18H2,1-4H3,(H,33,39)(H,32,34,37)/t27-,28+/m0/s1
• InChIKey: QVLMRFDIPQFDRH-WUFINQPMSA-N
• XLogP: 4.52
• TPSA: 171.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide?

The IUPAC name of N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide (CID 509654) is N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide.

What is the SMILES notation for N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide?

The canonical SMILES for N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide is CC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc([N+](=O)[O-])ccc3C)cc2s1.

What is the InChIKey of N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide?

The InChIKey is QVLMRFDIPQFDRH-WUFINQPMSA-N. The full InChI is InChI=1S/C31H35N5O7S2/c1-19(2)17-35(45(42,43)24-12-13-26-29(16-24)44-31(34-26)32-21(4)37)18-28(38)27(14-22-8-6-5-7-9-22)33-30(39)25-15-23(36(40)41)11-10-20(25)3/h5-13,15-16,19,27-28,38H,14,17-18H2,1-4H3,(H,33,39)(H,32,34,37)/t27-,28+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide?

N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide has a molecular weight of 653.78 g/mol, XLogP of 4.52, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 509654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).