(6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C47H46N7O7S4+ — CID 57265306

About (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57265306) has the molecular formula C47H46N7O7S4+ and a molecular weight of 949.19 g/mol. Its IUPAC name is (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57265306
• Molecular Formula: C47H46N7O7S4+
• Molecular Weight: 949.19 g/mol
• Exact Mass: 948.23
• IUPAC Name: (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[n+]1cccc2nc(SCC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c5csc(NC(c6ccccc6)(c6ccccc6)c6ccccc6)n5)[C@@H]4SC3)sc21
• InChI: InChI=1S/C47H45N7O7S4/c1-45(2,3)60-42(59)46(4,5)61-52-34(33-27-63-43(48-33)51-47(29-17-10-7-11-18-29,30-19-12-8-13-20-30)31-21-14-9-15-22-31)37(55)50-35-38(56)54-36(41(57)58)28(25-62-40(35)54)26-64-44-49-32-23-16-24-53(6)39(32)65-44/h7-24,27,35,40H,25-26H2,1-6H3,(H2-,48,50,51,55,57,58)/p+1/t35?,40-/m0/s1
• InChIKey: MDNBGNKRFWWAQU-VPGCJYKLSA-O
• XLogP: 7.35
• TPSA: 176.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.19
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57265306) is (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[n+]1cccc2nc(SCC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c5csc(NC(c6ccccc6)(c6ccccc6)c6ccccc6)n5)[C@@H]4SC3)sc21.

What is the InChIKey of (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MDNBGNKRFWWAQU-VPGCJYKLSA-O. The full InChI is InChI=1S/C47H45N7O7S4/c1-45(2,3)60-42(59)46(4,5)61-52-34(33-27-63-43(48-33)51-47(29-17-10-7-11-18-29,30-19-12-8-13-20-30)31-21-14-9-15-22-31)37(55)50-35-38(56)54-36(41(57)58)28(25-62-40(35)54)26-64-44-49-32-23-16-24-53(6)39(32)65-44/h7-24,27,35,40H,25-26H2,1-6H3,(H2-,48,50,51,55,57,58)/p+1/t35?,40-/m0/s1.

What are the key properties of (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 949.19 g/mol, XLogP of 7.35, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57265306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).