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

C28H36N12O10PS4+ — CID 51039422

About (2R)-2-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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 51039422) has the molecular formula C28H36N12O10PS4+ and a molecular weight of 859.91 g/mol. Its IUPAC name is (2R)-2-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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: 51039422
• Molecular Formula: C28H36N12O10PS4+
• Molecular Weight: 859.91 g/mol
• Exact Mass: 859.13
• IUPAC Name: (2R)-2-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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)N[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/C28H35N12O10PS4/c1-3-50-37-18(20-35-27(55-39-20)38-51(47,48)49)21(41)33-19(22(42)36-26(30)31-8-4-5-14(29)24(43)44)23-34-17(25(45)46)16(12-52-23)54-28-32-15(11-53-28)13-6-9-40(2)10-7-13/h6-7,9-11,14,19,23,34H,3-5,8,12,29H2,1-2H3,(H8-,30,31,33,35,36,38,39,41,42,43,44,45,46,47,48,49)/p+1/b37-18-/t14-,19+,23+/m0/s1
• InChIKey: YUKGTNWGCMITRK-BRPYCVDDSA-O
• XLogP: -0.41
• TPSA: 342.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.91
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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 51039422) is (2R)-2-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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)N[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-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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 YUKGTNWGCMITRK-BRPYCVDDSA-O. The full InChI is InChI=1S/C28H35N12O10PS4/c1-3-50-37-18(20-35-27(55-39-20)38-51(47,48)49)21(41)33-19(22(42)36-26(30)31-8-4-5-14(29)24(43)44)23-34-17(25(45)46)16(12-52-23)54-28-32-15(11-53-28)13-6-9-40(2)10-7-13/h6-7,9-11,14,19,23,34H,3-5,8,12,29H2,1-2H3,(H8-,30,31,33,35,36,38,39,41,42,43,44,45,46,47,48,49)/p+1/b37-18-/t14-,19+,23+/m0/s1.

What are the key properties of (2R)-2-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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 859.91 g/mol, XLogP of -0.41, 18 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]-1-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-2-oxoethyl]-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 51039422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).