3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid

C29H40N4O6S2 — CID 11261958

About 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid

3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid (PubChem CID 11261958) has the molecular formula C29H40N4O6S2 and a molecular weight of 604.80 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid
• PubChem CID: 11261958
• Molecular Formula: C29H40N4O6S2
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.24
• IUPAC Name: 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid
• SMILES: CCSCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C.O=CO
• InChI: InChI=1S/C28H38N4O4S2.CH2O2/c1-4-32-19-21-11-14-38(35,36)31(3)24-16-22(17-25(32)27(21)24)28(34)30-23(15-20-9-7-6-8-10-20)26(33)18-29-12-13-37-5-2;2-1-3/h6-10,16-17,19,23,26,29,33H,4-5,11-15,18H2,1-3H3,(H,30,34);1H,(H,2,3)/t23-,26+;/m0./s1
• InChIKey: QQRCNDLKGANMSS-HWJSIUBNSA-N
• XLogP: 2.73
• TPSA: 140.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid?

The IUPAC name of 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid (CID 11261958) is 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid.

What is the SMILES notation for 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid?

The canonical SMILES for 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid is CCSCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C.O=CO.

What is the InChIKey of 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid?

The InChIKey is QQRCNDLKGANMSS-HWJSIUBNSA-N. The full InChI is InChI=1S/C28H38N4O4S2.CH2O2/c1-4-32-19-21-11-14-38(35,36)31(3)24-16-22(17-25(32)27(21)24)28(34)30-23(15-20-9-7-6-8-10-20)26(33)18-29-12-13-37-5-2;2-1-3/h6-10,16-17,19,23,26,29,33H,4-5,11-15,18H2,1-3H3,(H,30,34);1H,(H,2,3)/t23-,26+;/m0./s1.

What are the key properties of 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid?

3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid has a molecular weight of 604.80 g/mol, XLogP of 2.73, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-3-hydroxy-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;formic acid is sourced from PubChem (CID 11261958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).