(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide

C35H47N7O6S — CID 173028811

About (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide (PubChem CID 173028811) has the molecular formula C35H47N7O6S and a molecular weight of 693.87 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide
• PubChem CID: 173028811
• Molecular Formula: C35H47N7O6S
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.33
• IUPAC Name: (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide
• 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=NO)cc1)N1CCN(Cc2cccnn2)C1=O
• InChI: InChI=1S/C35H47N7O6S/c1-5-26(4)33(42-19-18-40(35(42)45)23-29-12-9-17-36-39-29)34(44)38-31(20-27-10-7-6-8-11-27)32(43)24-41(22-25(2)3)49(47,48)30-15-13-28(14-16-30)21-37-46/h6-17,21,25-26,31-33,43,46H,5,18-20,22-24H2,1-4H3,(H,38,44)/t26-,31-,32-,33-/m0/s1
• InChIKey: IFFOWJBRTKLJIG-LLKLPMJSSA-N
• XLogP: 3.37
• TPSA: 168.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide (CID 173028811) is (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide 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=NO)cc1)N1CCN(Cc2cccnn2)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide?

The InChIKey is IFFOWJBRTKLJIG-LLKLPMJSSA-N. The full InChI is InChI=1S/C35H47N7O6S/c1-5-26(4)33(42-19-18-40(35(42)45)23-29-12-9-17-36-39-29)34(44)38-31(20-27-10-7-6-8-11-27)32(43)24-41(22-25(2)3)49(47,48)30-15-13-28(14-16-30)21-37-46/h6-17,21,25-26,31-33,43,46H,5,18-20,22-24H2,1-4H3,(H,38,44)/t26-,31-,32-,33-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide?

(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide has a molecular weight of 693.87 g/mol, XLogP of 3.37, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 173028811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).