(4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

C67H56IN9O6S2 — CID 173322366

IUPAC(4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
SMILESCOc1ccc(COC(=O)C2=C(/C=C/C[n+]3ccc(N)n4nccc43)CS[C@H]3[C@H](NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.[I-]
InChIInChI=1S/C67H55N9O6S2.HI/c1-80-54-36-34-46(35-37-54)43-81-64(79)60-47(21-20-41-74-42-39-56(68)76-57(74)38-40-69-76)44-83-63-59(62(78)75(60)63)71-61(77)58(73-82-67(51-28-14-5-15-29-51,52-30-16-6-17-31-52)53-32-18-7-19-33-53)55-45-84-65(70-55)72-66(48-22-8-2-9-23-48,49-24-10-3-11-25-49)50-26-12-4-13-27-50;/h2-40,42,45,59,63,68H,41,43-44H2,1H3,(H2,70,71,72,77);1H/b21-20+,73-58?;/t59-,63+;/m1./s1
InChIKeyGVUIDYKFVONCEK-JJHIYAMRSA-N
MW1274.28 g/mol
LogP7.44
Rot. Bonds20

About (4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

(4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (PubChem CID 173322366) has the molecular formula C67H56IN9O6S2 and a molecular weight of 1274.28 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
PubChem CID173322366
Molecular FormulaC67H56IN9O6S2
Molecular Weight1274.28 g/mol
Exact Mass1273.28
IUPAC Name(4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
SMILESCOc1ccc(COC(=O)C2=C(/C=C/C[n+]3ccc(N)n4nccc43)CS[C@H]3[C@H](NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.[I-]
InChIInChI=1S/C67H55N9O6S2.HI/c1-80-54-36-34-46(35-37-54)43-81-64(79)60-47(21-20-41-74-42-39-56(68)76-57(74)38-40-69-76)44-83-63-59(62(78)75(60)63)71-61(77)58(73-82-67(51-28-14-5-15-29-51,52-30-16-6-17-31-52)53-32-18-7-19-33-53)55-45-84-65(70-55)72-66(48-22-8-2-9-23-48,49-24-10-3-11-25-49)50-26-12-4-13-27-50;/h2-40,42,45,59,63,68H,41,43-44H2,1H3,(H2,70,71,72,77);1H/b21-20+,73-58?;/t59-,63+;/m1./s1
InChIKeyGVUIDYKFVONCEK-JJHIYAMRSA-N
XLogP7.44
TPSA178.65 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.28
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (6R)-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139820090
(4-methoxyphenyl)methyl (6S)-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54060147
(4-methoxyphenyl)methyl (6S)-3-(3-carbamoyloxyprop-1-enyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54038997
(4-methoxyphenyl)methyl (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(E)-3-(5-methyltetrazol-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139820054
(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-7-[[(2Z)-2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10724224
(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10772351
(4-methoxyphenyl)methyl (6R,7R)-3-[(Z)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10724687
(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10677129
(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(E)-2-(2-methyl-1,2-oxazolidin-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10819781
(4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139713850
(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(E)-2-(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10677242
(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10748394

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?
The IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (CID 173322366) is (4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.
What is the SMILES notation for (4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?
The canonical SMILES for (4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is COc1ccc(COC(=O)C2=C(/C=C/C[n+]3ccc(N)n4nccc43)CS[C@H]3[C@H](NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.[I-].
What is the InChIKey of (4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?
The InChIKey is GVUIDYKFVONCEK-JJHIYAMRSA-N. The full InChI is InChI=1S/C67H55N9O6S2.HI/c1-80-54-36-34-46(35-37-54)43-81-64(79)60-47(21-20-41-74-42-39-56(68)76-57(74)38-40-69-76)44-83-63-59(62(78)75(60)63)71-61(77)58(73-82-67(51-28-14-5-15-29-51,52-30-16-6-17-31-52)53-32-18-7-19-33-53)55-45-84-65(70-55)72-66(48-22-8-2-9-23-48,49-24-10-3-11-25-49)50-26-12-4-13-27-50;/h2-40,42,45,59,63,68H,41,43-44H2,1H3,(H2,70,71,72,77);1H/b21-20+,73-58?;/t59-,63+;/m1./s1.
What are the key properties of (4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?
(4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide has a molecular weight of 1274.28 g/mol, XLogP of 7.44, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)prop-1-enyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is sourced from PubChem (CID 173322366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).