benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate

C41H52N6O8S2 — CID 87192474

About benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate

benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate (PubChem CID 87192474) has the molecular formula C41H52N6O8S2 and a molecular weight of 821.04 g/mol. Its IUPAC name is benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate
• PubChem CID: 87192474
• Molecular Formula: C41H52N6O8S2
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.33
• IUPAC Name: benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate
• SMILES: Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3cccc(N(O)C(=O)OCc4ccccc4)c3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C41H52N6O8S2/c1-28(2)23-45(57(53,54)35-18-12-17-34(22-35)47(52)41(51)55-26-32-15-10-7-11-16-32)25-37(48)36(21-31-13-8-6-9-14-31)43-39(49)38(29(3)4)46-20-19-44(40(46)50)24-33-27-56-30(5)42-33/h6-18,22,27-29,36-38,48,52H,19-21,23-26H2,1-5H3,(H,43,49)/t36-,37+,38-/m0/s1
• InChIKey: KVWBKXPZESFCLQ-VYSOZWTASA-N
• XLogP: 5.68
• TPSA: 172.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate?

The IUPAC name of benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate (CID 87192474) is benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate.

What is the SMILES notation for benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate?

The canonical SMILES for benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate is Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3cccc(N(O)C(=O)OCc4ccccc4)c3)C(C)C)C2=O)cs1.

What is the InChIKey of benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate?

The InChIKey is KVWBKXPZESFCLQ-VYSOZWTASA-N. The full InChI is InChI=1S/C41H52N6O8S2/c1-28(2)23-45(57(53,54)35-18-12-17-34(22-35)47(52)41(51)55-26-32-15-10-7-11-16-32)25-37(48)36(21-31-13-8-6-9-14-31)43-39(49)38(29(3)4)46-20-19-44(40(46)50)24-33-27-56-30(5)42-33/h6-18,22,27-29,36-38,48,52H,19-21,23-26H2,1-5H3,(H,43,49)/t36-,37+,38-/m0/s1.

What are the key properties of benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate?

benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate has a molecular weight of 821.04 g/mol, XLogP of 5.68, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-hydroxy-N-[3-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 87192474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).