2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid

C45H46N8O9S3 — CID 88677905

About 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid

2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid (PubChem CID 88677905) has the molecular formula C45H46N8O9S3 and a molecular weight of 939.11 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid
• PubChem CID: 88677905
• Molecular Formula: C45H46N8O9S3
• Molecular Weight: 939.11 g/mol
• Exact Mass: 938.25
• IUPAC Name: 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)CON=C(C(=O)NC1C(=O)N2C(CC(C)(C)C(=O)O)=C(CSc3cn[nH]c(=O)n3)CS(=O)[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C45H46N8O9S3/c1-43(2,3)62-34(54)23-61-52-35(31-25-64-42(47-31)50-45(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30)37(55)49-36-38(56)53-32(21-44(4,5)40(57)58)27(26-65(60)39(36)53)24-63-33-22-46-51-41(59)48-33/h6-20,22,25,36,39H,21,23-24,26H2,1-5H3,(H,47,50)(H,49,55)(H,57,58)(H,48,51,59)/t36?,39-,65?/m0/s1
• InChIKey: UJPZMQFLLOBIJM-JJFIWFDKSA-N
• XLogP: 5.05
• TPSA: 235.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.11
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid?

The IUPAC name of 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid (CID 88677905) is 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid is CC(C)(C)OC(=O)CON=C(C(=O)NC1C(=O)N2C(CC(C)(C)C(=O)O)=C(CSc3cn[nH]c(=O)n3)CS(=O)[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid?

The InChIKey is UJPZMQFLLOBIJM-JJFIWFDKSA-N. The full InChI is InChI=1S/C45H46N8O9S3/c1-43(2,3)62-34(54)23-61-52-35(31-25-64-42(47-31)50-45(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30)37(55)49-36-38(56)53-32(21-44(4,5)40(57)58)27(26-65(60)39(36)53)24-63-33-22-46-51-41(59)48-33/h6-20,22,25,36,39H,21,23-24,26H2,1-5H3,(H,47,50)(H,49,55)(H,57,58)(H,48,51,59)/t36?,39-,65?/m0/s1.

What are the key properties of 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid?

2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid has a molecular weight of 939.11 g/mol, XLogP of 5.05, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[(6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-3-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]propanoic acid is sourced from PubChem (CID 88677905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).