(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C51H47N5O10S3 — CID 10486147

About (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10486147) has the molecular formula C51H47N5O10S3 and a molecular weight of 986.16 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10486147
• Molecular Formula: C51H47N5O10S3
• Molecular Weight: 986.16 g/mol
• Exact Mass: 985.25
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)CSC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@@H](NC(=O)/C(=N\OCc3ccc(OC)cc3OC)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1
• InChI: InChI=1S/C51H47N5O10S3/c1-61-37-23-20-32(21-24-37)27-65-49(60)45-41(67-31-42(57)64-4)30-68-48-44(47(59)56(45)48)53-46(58)43(55-66-28-33-22-25-38(62-2)26-40(33)63-3)39-29-69-50(52-39)54-51(34-14-8-5-9-15-34,35-16-10-6-11-17-35)36-18-12-7-13-19-36/h5-26,29,44,48H,27-28,30-31H2,1-4H3,(H,52,54)(H,53,58)/b55-43-/t44-,48-/m1/s1
• InChIKey: VEZGPHCNKRBICK-NGWLYKIQSA-N
• XLogP: 7.75
• TPSA: 176.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.16
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10486147) is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)CSC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)[C@@H](NC(=O)/C(=N\OCc3ccc(OC)cc3OC)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VEZGPHCNKRBICK-NGWLYKIQSA-N. The full InChI is InChI=1S/C51H47N5O10S3/c1-61-37-23-20-32(21-24-37)27-65-49(60)45-41(67-31-42(57)64-4)30-68-48-44(47(59)56(45)48)53-46(58)43(55-66-28-33-22-25-38(62-2)26-40(33)63-3)39-29-69-50(52-39)54-51(34-14-8-5-9-15-34,35-16-10-6-11-17-35)36-18-12-7-13-19-36/h5-26,29,44,48H,27-28,30-31H2,1-4H3,(H,52,54)(H,53,58)/b55-43-/t44-,48-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 986.16 g/mol, XLogP of 7.75, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[(2,4-dimethoxyphenyl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(2-methoxy-2-oxoethyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10486147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).