3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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

C31H37N5O4S — CID 58727390

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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 58727390) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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: 58727390
• Molecular Formula: C31H37N5O4S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.26
• IUPAC Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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@H](O)CNCc4cccc(C)n4)cc13)N(C)S(=O)(=O)CC2
• InChI: InChI=1S/C31H37N5O4S/c1-4-23-20-36-13-14-41(39,40)35(3)28-17-24(16-26(23)30(28)36)31(38)34-27(15-22-10-6-5-7-11-22)29(37)19-32-18-25-12-8-9-21(2)33-25/h5-12,16-17,20,27,29,32,37H,4,13-15,18-19H2,1-3H3,(H,34,38)/t27-,29+/m0/s1
• InChIKey: FABRCIKGOOMRBB-LMSSTIIKSA-N
• XLogP: 3.18
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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 58727390) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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@H](O)CNCc4cccc(C)n4)cc13)N(C)S(=O)(=O)CC2.

What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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 FABRCIKGOOMRBB-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H37N5O4S/c1-4-23-20-36-13-14-41(39,40)35(3)28-17-24(16-26(23)30(28)36)31(38)34-27(15-22-10-6-5-7-11-22)29(37)19-32-18-25-12-8-9-21(2)33-25/h5-12,16-17,20,27,29,32,37H,4,13-15,18-19H2,1-3H3,(H,34,38)/t27-,29+/m0/s1.

What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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 575.74 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)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 58727390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).