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

C31H36N4O4S — CID 11456237

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

N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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 11456237) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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: N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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: 11456237
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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)CNCc4ccccc4)cc13)N(C)S(=O)(=O)CC2
• InChI: InChI=1S/C31H36N4O4S/c1-3-24-21-35-14-15-40(38,39)34(2)28-18-25(17-26(24)30(28)35)31(37)33-27(16-22-10-6-4-7-11-22)29(36)20-32-19-23-12-8-5-9-13-23/h4-13,17-18,21,27,29,32,36H,3,14-16,19-20H2,1-2H3,(H,33,37)/t27-,29+/m0/s1
• InChIKey: MZFWJFYQYIPXQF-LMSSTIIKSA-N
• XLogP: 3.48
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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 N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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 11456237) is N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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 N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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 N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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)CNCc4ccccc4)cc13)N(C)S(=O)(=O)CC2.

What is the InChIKey of N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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 MZFWJFYQYIPXQF-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-3-24-21-35-14-15-40(38,39)34(2)28-18-25(17-26(24)30(28)35)31(37)33-27(16-22-10-6-4-7-11-22)29(36)20-32-19-23-12-8-5-9-13-23/h4-13,17-18,21,27,29,32,36H,3,14-16,19-20H2,1-2H3,(H,33,37)/t27-,29+/m0/s1.

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

N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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 560.72 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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 11456237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).