benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid

C37H50N6O8S — CID 162226194

About benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid

benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid (PubChem CID 162226194) has the molecular formula C37H50N6O8S and a molecular weight of 738.91 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid
• PubChem CID: 162226194
• Molecular Formula: C37H50N6O8S
• Molecular Weight: 738.91 g/mol
• Exact Mass: 738.34
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid
• SMILES: Cc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)(C)C)cc2[nH]1.[H]/N=C/OO
• InChI: InChI=1S/C36H47N5O6S.CH3NO2/c1-24(2)21-41(48(45,46)28-17-18-29-30(20-28)38-25(3)37-29)22-32(42)31(19-26-13-9-7-10-14-26)39-34(43)33(36(4,5)6)40-35(44)47-23-27-15-11-8-12-16-27;2-1-4-3/h7-18,20,24,31-33,42H,19,21-23H2,1-6H3,(H,37,38)(H,39,43)(H,40,44);1-3H/b;2-1+/t31-,32?,33+;/m0./s1
• InChIKey: ZUUJGZXLZWWRKG-PRWGJQTHSA-N
• XLogP: 5.03
• TPSA: 207.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.91
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid (CID 162226194) is benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid is Cc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)(C)C)cc2[nH]1.[H]/N=C/OO.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid?

The InChIKey is ZUUJGZXLZWWRKG-PRWGJQTHSA-N. The full InChI is InChI=1S/C36H47N5O6S.CH3NO2/c1-24(2)21-41(48(45,46)28-17-18-29-30(20-28)38-25(3)37-29)22-32(42)31(19-26-13-9-7-10-14-26)39-34(43)33(36(4,5)6)40-35(44)47-23-27-15-11-8-12-16-27;2-1-4-3/h7-18,20,24,31-33,42H,19,21-23H2,1-6H3,(H,37,38)(H,39,43)(H,40,44);1-3H/b;2-1+/t31-,32?,33+;/m0./s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid?

benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid has a molecular weight of 738.91 g/mol, XLogP of 5.03, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methanimidoperoxoic acid is sourced from PubChem (CID 162226194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).