(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C46H46ClN5O9S2 — CID 173335410

About (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173335410) has the molecular formula C46H46ClN5O9S2 and a molecular weight of 912.49 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173335410
• Molecular Formula: C46H46ClN5O9S2
• Molecular Weight: 912.49 g/mol
• Exact Mass: 911.24
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: COc1ccc(COC(=O)C2(CCl)CN3C(=O)C(NC(=O)C(=NOCC(=O)OC(C)(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3S(=O)C2)cc1
• InChI: InChI=1S/C46H46ClN5O9S2/c1-44(2,3)61-36(53)25-60-51-37(35-26-62-43(48-35)50-46(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33)39(54)49-38-40(55)52-28-45(27-47,29-63(57)41(38)52)42(56)59-24-30-20-22-34(58-4)23-21-30/h5-23,26,38,41H,24-25,27-29H2,1-4H3,(H,48,50)(H,49,54)/t38?,41-,45?,63?/m1/s1
• InChIKey: AOEMPSDKKFYVLE-LAHTVEPKSA-N
• XLogP: 6.00
• TPSA: 174.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.49
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173335410) is (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COc1ccc(COC(=O)C2(CCl)CN3C(=O)C(NC(=O)C(=NOCC(=O)OC(C)(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3S(=O)C2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is AOEMPSDKKFYVLE-LAHTVEPKSA-N. The full InChI is InChI=1S/C46H46ClN5O9S2/c1-44(2,3)61-36(53)25-60-51-37(35-26-62-43(48-35)50-46(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33)39(54)49-38-40(55)52-28-45(27-47,29-63(57)41(38)52)42(56)59-24-30-20-22-34(58-4)23-21-30/h5-23,26,38,41H,24-25,27-29H2,1-4H3,(H,48,50)(H,49,54)/t38?,41-,45?,63?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 912.49 g/mol, XLogP of 6.00, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173335410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).