(2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

C29H37N11O10PS4+ — CID 123191889

About (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

(2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid (PubChem CID 123191889) has the molecular formula C29H37N11O10PS4+ and a molecular weight of 858.92 g/mol. Its IUPAC name is (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
• PubChem CID: 123191889
• Molecular Formula: C29H37N11O10PS4+
• Molecular Weight: 858.92 g/mol
• Exact Mass: 858.13
• IUPAC Name: (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
• SMILES: CCO/N=C(/C(=O)C[C@H](C(=O)N/C(N)=N/CCC[C@@H](N)C(=O)O)[C@@H]1NC(C(=O)O)=C(Sc2nc(-c3cc[n+](C)cc3)cs2)CS1)c1nsc(NP(=O)(O)O)n1
• InChI: InChI=1S/C29H36N11O10PS4/c1-3-50-37-20(22-35-28(55-39-22)38-51(47,48)49)18(41)11-15(23(42)36-27(31)32-8-4-5-16(30)25(43)44)24-34-21(26(45)46)19(13-52-24)54-29-33-17(12-53-29)14-6-9-40(2)10-7-14/h6-7,9-10,12,15-16,24,34H,3-5,8,11,13,30H2,1-2H3,(H7-,31,32,35,36,38,39,42,43,44,45,46,47,48,49)/p+1/b37-20-/t15-,16-,24-/m1/s1
• InChIKey: LUPXRADGVCCZKS-ZBKIWRESSA-O
• XLogP: 0.68
• TPSA: 330.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.92
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid?

The IUPAC name of (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid (CID 123191889) is (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid.

What is the SMILES notation for (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid?

The canonical SMILES for (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is CCO/N=C(/C(=O)C[C@H](C(=O)N/C(N)=N/CCC[C@@H](N)C(=O)O)[C@@H]1NC(C(=O)O)=C(Sc2nc(-c3cc[n+](C)cc3)cs2)CS1)c1nsc(NP(=O)(O)O)n1.

What is the InChIKey of (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid?

The InChIKey is LUPXRADGVCCZKS-ZBKIWRESSA-O. The full InChI is InChI=1S/C29H36N11O10PS4/c1-3-50-37-20(22-35-28(55-39-22)38-51(47,48)49)18(41)11-15(23(42)36-27(31)32-8-4-5-16(30)25(43)44)24-34-21(26(45)46)19(13-52-24)54-29-33-17(12-53-29)14-6-9-40(2)10-7-14/h6-7,9-10,12,15-16,24,34H,3-5,8,11,13,30H2,1-2H3,(H7-,31,32,35,36,38,39,42,43,44,45,46,47,48,49)/p+1/b37-20-/t15-,16-,24-/m1/s1.

What are the key properties of (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid?

(2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid has a molecular weight of 858.92 g/mol, XLogP of 0.68, 19 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R,5E)-1-[[N'-[(4R)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is sourced from PubChem (CID 123191889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).