(2S)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

C39H46N6O7S — CID 173028947

About (2S)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

(2S)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 173028947) has the molecular formula C39H46N6O7S and a molecular weight of 742.90 g/mol. Its IUPAC name is (2S)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• PubChem CID: 173028947
• Molecular Formula: C39H46N6O7S
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.31
• IUPAC Name: (2S)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• SMILES: CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CC(=O)N(Cc2ccnc3ccccc23)C1=O)S(=O)(=O)c1ccc(C=NO)cc1
• InChI: InChI=1S/C39H46N6O7S/c1-26(2)22-43(53(51,52)31-16-14-29(15-17-31)21-41-50)24-35(46)34(20-28-10-6-5-7-11-28)42-38(48)37(27(3)4)45-25-36(47)44(39(45)49)23-30-18-19-40-33-13-9-8-12-32(30)33/h5-19,21,26-27,34-35,37,46,50H,20,22-25H2,1-4H3,(H,42,48)/t34-,35-,37-/m0/s1
• InChIKey: JGBTYJKUGCBVNB-IWQNTTPNSA-N
• XLogP: 4.27
• TPSA: 172.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 173028947) is (2S)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

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

The canonical SMILES for (2S)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CC(=O)N(Cc2ccnc3ccccc23)C1=O)S(=O)(=O)c1ccc(C=NO)cc1.

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

The InChIKey is JGBTYJKUGCBVNB-IWQNTTPNSA-N. The full InChI is InChI=1S/C39H46N6O7S/c1-26(2)22-43(53(51,52)31-16-14-29(15-17-31)21-41-50)24-35(46)34(20-28-10-6-5-7-11-28)42-38(48)37(27(3)4)45-25-36(47)44(39(45)49)23-30-18-19-40-33-13-9-8-12-32(30)33/h5-19,21,26-27,34-35,37,46,50H,20,22-25H2,1-4H3,(H,42,48)/t34-,35-,37-/m0/s1.

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

(2S)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 742.90 g/mol, XLogP of 4.27, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,4-dioxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 173028947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).