(6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C57H50N6O9S2 — CID 139646501

About (6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139646501) has the molecular formula C57H50N6O9S2 and a molecular weight of 1027.19 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139646501
• Molecular Formula: C57H50N6O9S2
• Molecular Weight: 1027.19 g/mol
• Exact Mass: 1026.31
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN1CCc2cc(O)c(O)cc2C1CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1
• InChI: InChI=1S/C57H50N6O9S2/c1-62-28-27-37-30-45(64)46(65)31-42(37)44(62)29-38-33-73-54-49(53(68)63(54)50(38)55(69)70)59-52(67)48(61-71-32-47(66)72-51(35-17-7-2-8-18-35)36-19-9-3-10-20-36)43-34-74-56(58-43)60-57(39-21-11-4-12-22-39,40-23-13-5-14-24-40)41-25-15-6-16-26-41/h2-26,30-31,34,44,49,51,54,64-65H,27-29,32-33H2,1H3,(H,58,60)(H,59,67)(H,69,70)/b61-48-/t44?,49?,54-/m1/s1
• InChIKey: YAJIOROMHRINGL-MGNBVHQSSA-N
• XLogP: 8.37
• TPSA: 203.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.19
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139646501) is (6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN1CCc2cc(O)c(O)cc2C1CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YAJIOROMHRINGL-MGNBVHQSSA-N. The full InChI is InChI=1S/C57H50N6O9S2/c1-62-28-27-37-30-45(64)46(65)31-42(37)44(62)29-38-33-73-54-49(53(68)63(54)50(38)55(69)70)59-52(67)48(61-71-32-47(66)72-51(35-17-7-2-8-18-35)36-19-9-3-10-20-36)43-34-74-56(58-43)60-57(39-21-11-4-12-22-39,40-23-13-5-14-24-40)41-25-15-6-16-26-41/h2-26,30-31,34,44,49,51,54,64-65H,27-29,32-33H2,1H3,(H,58,60)(H,59,67)(H,69,70)/b61-48-/t44?,49?,54-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1027.19 g/mol, XLogP of 8.37, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139646501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).