(4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C71H66Cl3N5O14S2 — CID 173337516

About (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173337516) has the molecular formula C71H66Cl3N5O14S2 and a molecular weight of 1383.82 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173337516
• Molecular Formula: C71H66Cl3N5O14S2
• Molecular Weight: 1383.82 g/mol
• Exact Mass: 1381.31
• IUPAC Name: (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COCCOCOc1c(Cl)cc(C(O)(N=C(C(=O)N[C@H]2C(=O)N3C(C(=O)OCc4ccc(OC)cc4)=C(/C=C\CCl)CSC23)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)c(Cl)c1OCOCCOC
• InChI: InChI=1S/C71H66Cl3N5O14S2/c1-85-36-38-88-44-91-62-55(73)40-54(57(74)63(62)92-45-89-39-37-86-2)71(84,68(83)93-61(47-20-9-4-10-21-47)48-22-11-5-12-23-48)77-58(56-43-95-69(75-56)78-70(50-25-13-6-14-26-50,51-27-15-7-16-28-51)52-29-17-8-18-30-52)64(80)76-59-65(81)79-60(49(24-19-35-72)42-94-66(59)79)67(82)90-41-46-31-33-53(87-3)34-32-46/h4-34,40,43,59,61,66,84H,35-39,41-42,44-45H2,1-3H3,(H,75,78)(H,76,80)/b24-19-,77-58?/t59-,66?,71?/m0/s1
• InChIKey: XECMXSCLAMMHNX-YXHQBJGISA-N
• XLogP: 12.02
• TPSA: 224.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.82
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173337516) is (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCCOCOc1c(Cl)cc(C(O)(N=C(C(=O)N[C@H]2C(=O)N3C(C(=O)OCc4ccc(OC)cc4)=C(/C=C\CCl)CSC23)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)c(Cl)c1OCOCCOC.

What is the InChIKey of (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XECMXSCLAMMHNX-YXHQBJGISA-N. The full InChI is InChI=1S/C71H66Cl3N5O14S2/c1-85-36-38-88-44-91-62-55(73)40-54(57(74)63(62)92-45-89-39-37-86-2)71(84,68(83)93-61(47-20-9-4-10-21-47)48-22-11-5-12-23-48)77-58(56-43-95-69(75-56)78-70(50-25-13-6-14-26-50,51-27-15-7-16-28-51)52-29-17-8-18-30-52)64(80)76-59-65(81)79-60(49(24-19-35-72)42-94-66(59)79)67(82)90-41-46-31-33-53(87-3)34-32-46/h4-34,40,43,59,61,66,84H,35-39,41-42,44-45H2,1-3H3,(H,75,78)(H,76,80)/b24-19-,77-58?/t59-,66?,71?/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1383.82 g/mol, XLogP of 12.02, 32 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (7S)-7-[[2-[2-benzhydryloxy-1-[2,5-dichloro-3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-hydroxy-2-oxoethyl]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173337516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).