(6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide

C60H57IN6O10S2 — CID 173401701

About (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide

(6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide (PubChem CID 173401701) has the molecular formula C60H57IN6O10S2 and a molecular weight of 1213.19 g/mol. Its IUPAC name is (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide.

Molecular Properties

• Compound Name: (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide
• PubChem CID: 173401701
• Molecular Formula: C60H57IN6O10S2
• Molecular Weight: 1213.19 g/mol
• Exact Mass: 1212.26
• IUPAC Name: (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide
• SMILES: I.O=C(NC1C(=O)N2CC(CN3CCc4cc(O)c(O)cc4C3)(C(=O)O)CS(=O)[C@H]12)C(=NOC1(C(=O)OC(c2ccccc2)c2ccccc2)CCCC1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C60H56N6O10S2.HI/c67-47-32-41-28-31-65(34-42(41)33-48(47)68)36-58(55(71)72)37-66-53(70)50(54(66)78(74)38-58)62-52(69)49(64-76-59(29-16-17-30-59)56(73)75-51(39-18-6-1-7-19-39)40-20-8-2-9-21-40)46-35-77-57(61-46)63-60(43-22-10-3-11-23-43,44-24-12-4-13-25-44)45-26-14-5-15-27-45;/h1-15,18-27,32-33,35,50-51,54,67-68H,16-17,28-31,34,36-38H2,(H,61,63)(H,62,69)(H,71,72);1H/t50?,54-,58?,78?;/m1./s1
• InChIKey: SVCRMXJWEGJKEL-CUIWMGCVSA-N
• XLogP: 8.49
• TPSA: 220.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.19
LogP ≤ 5	8.49
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide?

The IUPAC name of (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide (CID 173401701) is (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide.

What is the SMILES notation for (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide?

The canonical SMILES for (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide is I.O=C(NC1C(=O)N2CC(CN3CCc4cc(O)c(O)cc4C3)(C(=O)O)CS(=O)[C@H]12)C(=NOC1(C(=O)OC(c2ccccc2)c2ccccc2)CCCC1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide?

The InChIKey is SVCRMXJWEGJKEL-CUIWMGCVSA-N. The full InChI is InChI=1S/C60H56N6O10S2.HI/c67-47-32-41-28-31-65(34-42(41)33-48(47)68)36-58(55(71)72)37-66-53(70)50(54(66)78(74)38-58)62-52(69)49(64-76-59(29-16-17-30-59)56(73)75-51(39-18-6-1-7-19-39)40-20-8-2-9-21-40)46-35-77-57(61-46)63-60(43-22-10-3-11-23-43,44-24-12-4-13-25-44)45-26-14-5-15-27-45;/h1-15,18-27,32-33,35,50-51,54,67-68H,16-17,28-31,34,36-38H2,(H,61,63)(H,62,69)(H,71,72);1H/t50?,54-,58?,78?;/m1./s1.

What are the key properties of (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide?

(6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide has a molecular weight of 1213.19 g/mol, XLogP of 8.49, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(1-benzhydryloxycarbonylcyclopentyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydroiodide is sourced from PubChem (CID 173401701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).