(2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

C39H48N6O7S — CID 66891390

About (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

(2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 66891390) has the molecular formula C39H48N6O7S and a molecular weight of 744.92 g/mol. Its IUPAC name is (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• PubChem CID: 66891390
• Molecular Formula: C39H48N6O7S
• Molecular Weight: 744.92 g/mol
• Exact Mass: 744.33
• IUPAC Name: (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CC(=O)N(Cc3ccc4cc(N)ccc4n3)C2=O)cc1
• InChI: InChI=1S/C39H48N6O7S/c1-25(2)21-43(53(50,51)32-16-14-31(52-5)15-17-32)23-35(46)34(19-27-9-7-6-8-10-27)42-38(48)37(26(3)4)45-24-36(47)44(39(45)49)22-30-13-11-28-20-29(40)12-18-33(28)41-30/h6-18,20,25-26,34-35,37,46H,19,21-24,40H2,1-5H3,(H,42,48)/t34-,35-,37-/m0/s1
• InChIKey: CVOVMWIREFEPSR-IWQNTTPNSA-N
• XLogP: 4.05
• TPSA: 175.47 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	744.92
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 66891390) is (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CC(=O)N(Cc3ccc4cc(N)ccc4n3)C2=O)cc1.

What is the InChIKey of (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

The InChIKey is CVOVMWIREFEPSR-IWQNTTPNSA-N. The full InChI is InChI=1S/C39H48N6O7S/c1-25(2)21-43(53(50,51)32-16-14-31(52-5)15-17-32)23-35(46)34(19-27-9-7-6-8-10-27)42-38(48)37(26(3)4)45-24-36(47)44(39(45)49)22-30-13-11-28-20-29(40)12-18-33(28)41-30/h6-18,20,25-26,34-35,37,46H,19,21-24,40H2,1-5H3,(H,42,48)/t34-,35-,37-/m0/s1.

What are the key properties of (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?

(2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 744.92 g/mol, XLogP of 4.05, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(6-aminoquinolin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 66891390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).