[(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate

C26H34N4O6S — CID 44576773

About [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate

[(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate (PubChem CID 44576773) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate
• PubChem CID: 44576773
• Molecular Formula: C26H34N4O6S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.22
• IUPAC Name: [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate
• SMILES: CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]C)cc13)N(C)S(=O)(=O)CC2.O=C[O-]
• InChI: InChI=1S/C25H32N4O4S.CH2O2/c1-4-18-16-29-10-11-34(32,33)28(3)22-14-19(13-20(18)24(22)29)25(31)27-21(23(30)15-26-2)12-17-8-6-5-7-9-17;2-1-3/h5-9,13-14,16,21,23,26,30H,4,10-12,15H2,1-3H3,(H,27,31);1H,(H,2,3)/t21-,23+;/m0./s1
• InChIKey: DQIGOMGFXAMGLH-ITOBZAKTSA-N
• XLogP: -0.76
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	3
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 [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate?

The IUPAC name of [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate (CID 44576773) is [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate.

What is the SMILES notation for [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate?

The canonical SMILES for [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]C)cc13)N(C)S(=O)(=O)CC2.O=C[O-].

What is the InChIKey of [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate?

The InChIKey is DQIGOMGFXAMGLH-ITOBZAKTSA-N. The full InChI is InChI=1S/C25H32N4O4S.CH2O2/c1-4-18-16-29-10-11-34(32,33)28(3)22-14-19(13-20(18)24(22)29)25(31)27-21(23(30)15-26-2)12-17-8-6-5-7-9-17;2-1-3/h5-9,13-14,16,21,23,26,30H,4,10-12,15H2,1-3H3,(H,27,31);1H,(H,2,3)/t21-,23+;/m0./s1.

What are the key properties of [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate?

[(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate has a molecular weight of 530.65 g/mol, XLogP of -0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[(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-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate is sourced from PubChem (CID 44576773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).