(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-(quinolin-7-ylmethyl)imidazolidin-1-yl]pentanamide

C40H50N6O6S — CID 173028402

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-(quinolin-7-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-(quinolin-7-ylmethyl)imidazolidin-1-yl]pentanamide (PubChem CID 173028402) has the molecular formula C40H50N6O6S and a molecular weight of 742.94 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-(quinolin-7-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-(quinolin-7-ylmethyl)imidazolidin-1-yl]pentanamide
• PubChem CID: 173028402
• Molecular Formula: C40H50N6O6S
• Molecular Weight: 742.94 g/mol
• Exact Mass: 742.35
• 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-(quinolin-7-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(Cc2ccc3cccnc3c2)C1=O
• InChI: InChI=1S/C40H50N6O6S/c1-5-29(4)38(46-21-20-44(40(46)49)26-32-13-16-33-12-9-19-41-35(33)23-32)39(48)43-36(22-30-10-7-6-8-11-30)37(47)27-45(25-28(2)3)53(51,52)34-17-14-31(15-18-34)24-42-50/h6-19,23-24,28-29,36-38,47,50H,5,20-22,25-27H2,1-4H3,(H,43,48)/t29-,36-,37-,38-/m0/s1
• InChIKey: LWTVAIRHADLLIH-YPDOTJACSA-N
• XLogP: 5.13
• TPSA: 155.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.94
LogP ≤ 5	5.13
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-[2-oxo-3-(quinolin-7-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-(quinolin-7-ylmethyl)imidazolidin-1-yl]pentanamide (CID 173028402) 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-(quinolin-7-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-(quinolin-7-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-(quinolin-7-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(Cc2ccc3cccnc3c2)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-(quinolin-7-ylmethyl)imidazolidin-1-yl]pentanamide?

The InChIKey is LWTVAIRHADLLIH-YPDOTJACSA-N. The full InChI is InChI=1S/C40H50N6O6S/c1-5-29(4)38(46-21-20-44(40(46)49)26-32-13-16-33-12-9-19-41-35(33)23-32)39(48)43-36(22-30-10-7-6-8-11-30)37(47)27-45(25-28(2)3)53(51,52)34-17-14-31(15-18-34)24-42-50/h6-19,23-24,28-29,36-38,47,50H,5,20-22,25-27H2,1-4H3,(H,43,48)/t29-,36-,37-,38-/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-(quinolin-7-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-(quinolin-7-ylmethyl)imidazolidin-1-yl]pentanamide has a molecular weight of 742.94 g/mol, XLogP of 5.13, 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-[2-oxo-3-(quinolin-7-ylmethyl)imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 173028402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).