(4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate

C35H31N2O8PS — CID 70510948

IUPAC(4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate
SMILESCOc1ccc(COC(=O)C(=C(C)OP(=O)(Oc2ccccc2)Oc2ccccc2)N2C(=O)C3N=C(Cc4ccccc4)SC32)cc1
InChIInChI=1S/C35H31N2O8PS/c1-24(43-46(40,44-28-14-8-4-9-15-28)45-29-16-10-5-11-17-29)32(35(39)42-23-26-18-20-27(41-2)21-19-26)37-33(38)31-34(37)47-30(36-31)22-25-12-6-3-7-13-25/h3-21,31,34H,22-23H2,1-2H3
InChIKeyBWOUSXNMNDEGJH-UHFFFAOYSA-N
MW670.68 g/mol
LogP7.18
Rot. Bonds13

About (4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate

(4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate (PubChem CID 70510948) has the molecular formula C35H31N2O8PS and a molecular weight of 670.68 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate
PubChem CID70510948
Molecular FormulaC35H31N2O8PS
Molecular Weight670.68 g/mol
Exact Mass670.15
IUPAC Name(4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate
SMILESCOc1ccc(COC(=O)C(=C(C)OP(=O)(Oc2ccccc2)Oc2ccccc2)N2C(=O)C3N=C(Cc4ccccc4)SC32)cc1
InChIInChI=1S/C35H31N2O8PS/c1-24(43-46(40,44-28-14-8-4-9-15-28)45-29-16-10-5-11-17-29)32(35(39)42-23-26-18-20-27(41-2)21-19-26)37-33(38)31-34(37)47-30(36-31)22-25-12-6-3-7-13-25/h3-21,31,34H,22-23H2,1-2H3
InChIKeyBWOUSXNMNDEGJH-UHFFFAOYSA-N
XLogP7.18
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 54360021
(4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 70564798
(4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 54335803
tert-butyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-[chloro(ethoxy)phosphoryl]oxybut-2-enoate
CID 88722433
methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)buta-2,3-dienoate
CID 11120598
methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-methylbut-3-enoate
CID 13044379
(1R,5R)-3-benzyl-6-(hydroxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
CID 14071951
(4-methoxyphenyl)methyl (4S,5S)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 12044132
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
(4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
CID 15708792
(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 10072027
(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10671346

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate (CID 70510948) is (4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate is COc1ccc(COC(=O)C(=C(C)OP(=O)(Oc2ccccc2)Oc2ccccc2)N2C(=O)C3N=C(Cc4ccccc4)SC32)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate?
The InChIKey is BWOUSXNMNDEGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N2O8PS/c1-24(43-46(40,44-28-14-8-4-9-15-28)45-29-16-10-5-11-17-29)32(35(39)42-23-26-18-20-27(41-2)21-19-26)37-33(38)31-34(37)47-30(36-31)22-25-12-6-3-7-13-25/h3-21,31,34H,22-23H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate?
(4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate has a molecular weight of 670.68 g/mol, XLogP of 7.18, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-diphenoxyphosphoryloxybut-2-enoate is sourced from PubChem (CID 70510948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).