(2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole

C31H41N11O10PS4- — CID 172981554

About (2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole

(2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole (PubChem CID 172981554) has the molecular formula C31H41N11O10PS4- and a molecular weight of 886.98 g/mol. Its IUPAC name is (2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole.

Molecular Properties

• Compound Name: (2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole
• PubChem CID: 172981554
• Molecular Formula: C31H41N11O10PS4-
• Molecular Weight: 886.98 g/mol
• Exact Mass: 886.17
• IUPAC Name: (2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole
• 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(C)CS1)c1nsc(NP(=O)(O)O)n1.CSc1nc(-c2cc[n+](C)cc2)cs1
• InChI: InChI=1S/C21H32N9O10PS2.C10H11N2S2/c1-3-40-28-14(15-26-21(43-30-15)29-41(37,38)39)12(31)7-10(17-25-13(19(35)36)9(2)8-42-17)16(32)27-20(23)24-6-4-5-11(22)18(33)34;1-12-5-3-8(4-6-12)9-7-14-10(11-9)13-2/h10-11,17,25H,3-8,22H2,1-2H3,(H,33,34)(H,35,36)(H3,23,24,27,32)(H3,26,29,30,37,38,39);3-7H,1-2H3/q;+1/p-2/b28-14+;/t10-,11-,17-;/m1./s1
• InChIKey: FHTFTXNUQUTRIY-YMDMIFOWSA-L
• XLogP: -1.31
• TPSA: 336.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.98
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole?

The IUPAC name of (2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole (CID 172981554) is (2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole.

What is the SMILES notation for (2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole?

The canonical SMILES for (2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole 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(C)CS1)c1nsc(NP(=O)(O)O)n1.CSc1nc(-c2cc[n+](C)cc2)cs1.

What is the InChIKey of (2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole?

The InChIKey is FHTFTXNUQUTRIY-YMDMIFOWSA-L. The full InChI is InChI=1S/C21H32N9O10PS2.C10H11N2S2/c1-3-40-28-14(15-26-21(43-30-15)29-41(37,38)39)12(31)7-10(17-25-13(19(35)36)9(2)8-42-17)16(32)27-20(23)24-6-4-5-11(22)18(33)34;1-12-5-3-8(4-6-12)9-7-14-10(11-9)13-2/h10-11,17,25H,3-8,22H2,1-2H3,(H,33,34)(H,35,36)(H3,23,24,27,32)(H3,26,29,30,37,38,39);3-7H,1-2H3/q;+1/p-2/b28-14+;/t10-,11-,17-;/m1./s1.

What are the key properties of (2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole?

(2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole has a molecular weight of 886.98 g/mol, XLogP of -1.31, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R,5Z)-1-[[N'-[(4R)-4-amino-4-carboxylatobutyl]carbamimidoyl]amino]-5-ethoxyimino-1,4-dioxo-5-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]pentan-2-yl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylate;4-(1-methylpyridin-1-ium-4-yl)-2-methylsulfanyl-1,3-thiazole is sourced from PubChem (CID 172981554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).