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

C27H36N4O5S — CID 70336321

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

3-ethyl-N-[(2S)-3-hydroxy-4-(2-methoxyethylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (PubChem CID 70336321) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is 3-ethyl-N-[(2S)-3-hydroxy-4-(2-methoxyethylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S)-3-hydroxy-4-(2-methoxyethylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• PubChem CID: 70336321
• Molecular Formula: C27H36N4O5S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.24
• IUPAC Name: 3-ethyl-N-[(2S)-3-hydroxy-4-(2-methoxyethylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• SMILES: CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)C(O)CNCCOC)cc31)N(C)S(=O)(=O)CC2
• InChI: InChI=1S/C27H36N4O5S/c1-4-31-18-20-10-13-37(34,35)30(2)23-15-21(16-24(31)26(20)23)27(33)29-22(14-19-8-6-5-7-9-19)25(32)17-28-11-12-36-3/h5-9,15-16,18,22,25,28,32H,4,10-14,17H2,1-3H3,(H,29,33)/t22-,25?/m0/s1
• InChIKey: MBRGQLSYEWWXPJ-XADRRFQNSA-N
• XLogP: 1.92
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-N-[(2S)-3-hydroxy-4-(2-methoxyethylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (CID 70336321) is 3-ethyl-N-[(2S)-3-hydroxy-4-(2-methoxyethylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

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

The canonical SMILES for 3-ethyl-N-[(2S)-3-hydroxy-4-(2-methoxyethylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)C(O)CNCCOC)cc31)N(C)S(=O)(=O)CC2.

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

The InChIKey is MBRGQLSYEWWXPJ-XADRRFQNSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-4-31-18-20-10-13-37(34,35)30(2)23-15-21(16-24(31)26(20)23)27(33)29-22(14-19-8-6-5-7-9-19)25(32)17-28-11-12-36-3/h5-9,15-16,18,22,25,28,32H,4,10-14,17H2,1-3H3,(H,29,33)/t22-,25?/m0/s1.

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

3-ethyl-N-[(2S)-3-hydroxy-4-(2-methoxyethylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S)-3-hydroxy-4-(2-methoxyethylamino)-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 70336321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).