(2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide

C41H52N6O6S — CID 173028398

About (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-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-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (PubChem CID 173028398) has the molecular formula C41H52N6O6S and a molecular weight of 756.97 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-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-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-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
• PubChem CID: 173028398
• Molecular Formula: C41H52N6O6S
• Molecular Weight: 756.97 g/mol
• Exact Mass: 756.37
• IUPAC Name: (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-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(Cc2cc(C)nc3ccccc23)C1=O
• InChI: InChI=1S/C41H52N6O6S/c1-6-29(4)39(47-21-20-45(41(47)50)26-33-22-30(5)43-36-15-11-10-14-35(33)36)40(49)44-37(23-31-12-8-7-9-13-31)38(48)27-46(25-28(2)3)54(52,53)34-18-16-32(17-19-34)24-42-51/h7-19,22,24,28-29,37-39,48,51H,6,20-21,23,25-27H2,1-5H3,(H,44,49)/t29-,37-,38-,39-/m0/s1
• InChIKey: DGRVVKPBALZOAB-QFAUQQLASA-N
• XLogP: 5.44
• TPSA: 155.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.97
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-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-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (CID 173028398) is (2S,3S)-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-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-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-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-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-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(Cc2cc(C)nc3ccccc23)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-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

The InChIKey is DGRVVKPBALZOAB-QFAUQQLASA-N. The full InChI is InChI=1S/C41H52N6O6S/c1-6-29(4)39(47-21-20-45(41(47)50)26-33-22-30(5)43-36-15-11-10-14-35(33)36)40(49)44-37(23-31-12-8-7-9-13-31)38(48)27-46(25-28(2)3)54(52,53)34-18-16-32(17-19-34)24-42-51/h7-19,22,24,28-29,37-39,48,51H,6,20-21,23,25-27H2,1-5H3,(H,44,49)/t29-,37-,38-,39-/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-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-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-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide has a molecular weight of 756.97 g/mol, XLogP of 5.44, 17 rotatable bonds, 3 hydrogen bond donors, and 8 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-[3-[(2-methylquinolin-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is sourced from PubChem (CID 173028398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).