(6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C43H42N6O8S2 — CID 173345219

About (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173345219) has the molecular formula C43H42N6O8S2 and a molecular weight of 834.98 g/mol. Its IUPAC name is (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173345219
• Molecular Formula: C43H42N6O8S2
• Molecular Weight: 834.98 g/mol
• Exact Mass: 834.25
• IUPAC Name: (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(C)ON=C(C(=O)NC1C(=O)N2CC(CN3Cc4cc(O)c(O)cc4C3)(C(=O)O)CS(=O)[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C43H42N6O8S2/c1-26(2)57-47-35(32-22-58-41(44-32)46-43(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31)37(52)45-36-38(53)49-24-42(40(54)55,25-59(56)39(36)49)23-48-20-27-18-33(50)34(51)19-28(27)21-48/h3-19,22,26,36,39,50-51H,20-21,23-25H2,1-2H3,(H,44,46)(H,45,52)(H,54,55)/t36?,39-,42?,59?/m1/s1
• InChIKey: PAKQEHAUXNSERD-ANTJDURNSA-N
• XLogP: 4.59
• TPSA: 193.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.98
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173345219) is (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)ON=C(C(=O)NC1C(=O)N2CC(CN3Cc4cc(O)c(O)cc4C3)(C(=O)O)CS(=O)[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is PAKQEHAUXNSERD-ANTJDURNSA-N. The full InChI is InChI=1S/C43H42N6O8S2/c1-26(2)57-47-35(32-22-58-41(44-32)46-43(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31)37(52)45-36-38(53)49-24-42(40(54)55,25-59(56)39(36)49)23-48-20-27-18-33(50)34(51)19-28(27)21-48/h3-19,22,26,36,39,50-51H,20-21,23-25H2,1-2H3,(H,44,46)(H,45,52)(H,54,55)/t36?,39-,42?,59?/m1/s1.

What are the key properties of (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 834.98 g/mol, XLogP of 4.59, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(5,6-dihydroxy-1,3-dihydroisoindol-2-yl)methyl]-5,8-dioxo-7-[[2-propan-2-yloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173345219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).