(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C75H62N8O9S4 — CID 54500998

IUPAC(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3nnc(C)s3)CS[C@@H]3[C@H](NC(=O)C(=NOC(OC(c4ccccc4)c4ccccc4)c4cc(O)c(OC(c5ccccc5)c5ccccc5)cn4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
InChIInChI=1S/C75H62N8O9S4/c1-48-80-81-74(96-48)95-46-54-45-93-70-64(69(86)83(70)65(54)71(87)89-44-49-38-40-58(88-2)41-39-49)78-68(85)63(60-47-94-73(77-60)79-75(55-32-18-7-19-33-55,56-34-20-8-21-35-56)57-36-22-9-23-37-57)82-92-72(91-67(52-28-14-5-15-29-52)53-30-16-6-17-31-53)59-42-61(84)62(43-76-59)90-66(50-24-10-3-11-25-50)51-26-12-4-13-27-51/h3-43,47,64,66-67,70,72H,44-46H2,1-2H3,(H,76,84)(H,77,79)(H,78,85)/t64-,70-,72?/m1/s1
InChIKeyYCKFKPQZJJYBIJ-UIANVVOBSA-N
MW1347.64 g/mol
LogP14.40
Rot. Bonds26

About (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54500998) has the molecular formula C75H62N8O9S4 and a molecular weight of 1347.64 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54500998
Molecular FormulaC75H62N8O9S4
Molecular Weight1347.64 g/mol
Exact Mass1346.35
IUPAC Name(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3nnc(C)s3)CS[C@@H]3[C@H](NC(=O)C(=NOC(OC(c4ccccc4)c4ccccc4)c4cc(O)c(OC(c5ccccc5)c5ccccc5)cn4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
InChIInChI=1S/C75H62N8O9S4/c1-48-80-81-74(96-48)95-46-54-45-93-70-64(69(86)83(70)65(54)71(87)89-44-49-38-40-58(88-2)41-39-49)78-68(85)63(60-47-94-73(77-60)79-75(55-32-18-7-19-33-55,56-34-20-8-21-35-56)57-36-22-9-23-37-57)82-92-72(91-67(52-28-14-5-15-29-52)53-30-16-6-17-31-53)59-42-61(84)62(43-76-59)90-66(50-24-10-3-11-25-50)51-26-12-4-13-27-51/h3-43,47,64,66-67,70,72H,44-46H2,1-2H3,(H,76,84)(H,77,79)(H,78,85)/t64-,70-,72?/m1/s1
InChIKeyYCKFKPQZJJYBIJ-UIANVVOBSA-N
XLogP14.40
TPSA208.81 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.64
LogP ≤ 514.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54500998) is (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3nnc(C)s3)CS[C@@H]3[C@H](NC(=O)C(=NOC(OC(c4ccccc4)c4ccccc4)c4cc(O)c(OC(c5ccccc5)c5ccccc5)cn4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is YCKFKPQZJJYBIJ-UIANVVOBSA-N. The full InChI is InChI=1S/C75H62N8O9S4/c1-48-80-81-74(96-48)95-46-54-45-93-70-64(69(86)83(70)65(54)71(87)89-44-49-38-40-58(88-2)41-39-49)78-68(85)63(60-47-94-73(77-60)79-75(55-32-18-7-19-33-55,56-34-20-8-21-35-56)57-36-22-9-23-37-57)82-92-72(91-67(52-28-14-5-15-29-52)53-30-16-6-17-31-53)59-42-61(84)62(43-76-59)90-66(50-24-10-3-11-25-50)51-26-12-4-13-27-51/h3-43,47,64,66-67,70,72H,44-46H2,1-2H3,(H,76,84)(H,77,79)(H,78,85)/t64-,70-,72?/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1347.64 g/mol, XLogP of 14.40, 26 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54500998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).