3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

C34H38N6O4S — CID 58727386

About 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (PubChem CID 58727386) has the molecular formula C34H38N6O4S and a molecular weight of 626.78 g/mol. Its IUPAC name is 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
• PubChem CID: 58727386
• Molecular Formula: C34H38N6O4S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.27
• IUPAC Name: 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
• SMILES: CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)C(O)CNCc4cnc5cc(C)ccc5n4)cc13)N(C)S(=O)(=O)CC2
• InChI: InChI=1S/C34H38N6O4S/c1-4-24-21-40-12-13-45(43,44)39(3)31-17-25(16-27(24)33(31)40)34(42)38-30(15-23-8-6-5-7-9-23)32(41)20-35-18-26-19-36-29-14-22(2)10-11-28(29)37-26/h5-11,14,16-17,19,21,30,32,35,41H,4,12-13,15,18,20H2,1-3H3,(H,38,42)/t30-,32?/m0/s1
• InChIKey: NSBXTGLEYPYVPM-TZYYSAMKSA-N
• XLogP: 3.73
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

The IUPAC name of 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (CID 58727386) is 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.

What is the SMILES notation for 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

The canonical SMILES for 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)C(O)CNCc4cnc5cc(C)ccc5n4)cc13)N(C)S(=O)(=O)CC2.

What is the InChIKey of 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

The InChIKey is NSBXTGLEYPYVPM-TZYYSAMKSA-N. The full InChI is InChI=1S/C34H38N6O4S/c1-4-24-21-40-12-13-45(43,44)39(3)31-17-25(16-27(24)33(31)40)34(42)38-30(15-23-8-6-5-7-9-23)32(41)20-35-18-26-19-36-29-14-22(2)10-11-28(29)37-26/h5-11,14,16-17,19,21,30,32,35,41H,4,12-13,15,18,20H2,1-3H3,(H,38,42)/t30-,32?/m0/s1.

What are the key properties of 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 626.78 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 58727386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).