3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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

C29H38N4O6S — CID 11444503

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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 11444503) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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: 11444503
• Molecular Formula: C29H38N4O6S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.25
• IUPAC Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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: CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4(C)CC4)cc31)N(C)S(=O)(=O)CC2.O=CO
• InChI: InChI=1S/C28H36N4O4S.CH2O2/c1-4-32-18-20-10-13-37(35,36)31(3)23-15-21(16-24(32)26(20)23)27(34)30-22(14-19-8-6-5-7-9-19)25(33)17-29-28(2)11-12-28;2-1-3/h5-9,15-16,18,22,25,29,33H,4,10-14,17H2,1-3H3,(H,30,34);1H,(H,2,3)/t22-,25+;/m0./s1
• InChIKey: NWCUUCMAKIYKDP-RKGTXJDOSA-N
• XLogP: 2.53
• TPSA: 140.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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 11444503) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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 CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4(C)CC4)cc31)N(C)S(=O)(=O)CC2.O=CO.

What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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 NWCUUCMAKIYKDP-RKGTXJDOSA-N. The full InChI is InChI=1S/C28H36N4O4S.CH2O2/c1-4-32-18-20-10-13-37(35,36)31(3)23-15-21(16-24(32)26(20)23)27(34)30-22(14-19-8-6-5-7-9-19)25(33)17-29-28(2)11-12-28;2-1-3/h5-9,15-16,18,22,25,29,33H,4,10-14,17H2,1-3H3,(H,30,34);1H,(H,2,3)/t22-,25+;/m0./s1.

What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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 570.71 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 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-[(1-methylcyclopropyl)amino]-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 11444503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).