benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C32H29ClN2O5S — CID 150907350

IUPACbenzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC(C)c1cccc2c1C(=O)N(C1C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)[C@](C)(Cl)CS[C@H]13)C2=O
InChIInChI=1S/C32H29ClN2O5S/c1-18(2)21-15-10-16-22-23(21)28(37)34(27(22)36)24-29(38)35-26(32(3,33)17-41-30(24)35)31(39)40-25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-16,18,24-26,30H,17H2,1-3H3/t24?,26?,30-,32-/m1/s1
InChIKeyLBGHUHQWVLYINW-YQFRVBIXSA-N
MW589.11 g/mol
LogP5.39
Rot. Bonds6

About benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 150907350) has the molecular formula C32H29ClN2O5S and a molecular weight of 589.11 g/mol. Its IUPAC name is benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID150907350
Molecular FormulaC32H29ClN2O5S
Molecular Weight589.11 g/mol
Exact Mass588.15
IUPAC Namebenzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC(C)c1cccc2c1C(=O)N(C1C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)[C@](C)(Cl)CS[C@H]13)C2=O
InChIInChI=1S/C32H29ClN2O5S/c1-18(2)21-15-10-16-22-23(21)28(37)34(27(22)36)24-29(38)35-26(32(3,33)17-41-30(24)35)31(39)40-25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-16,18,24-26,30H,17H2,1-3H3/t24?,26?,30-,32-/m1/s1
InChIKeyLBGHUHQWVLYINW-YQFRVBIXSA-N
XLogP5.39
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.11
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 150907350) is benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC(C)c1cccc2c1C(=O)N(C1C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)[C@](C)(Cl)CS[C@H]13)C2=O.
What is the InChIKey of benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is LBGHUHQWVLYINW-YQFRVBIXSA-N. The full InChI is InChI=1S/C32H29ClN2O5S/c1-18(2)21-15-10-16-22-23(21)28(37)34(27(22)36)24-29(38)35-26(32(3,33)17-41-30(24)35)31(39)40-25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-16,18,24-26,30H,17H2,1-3H3/t24?,26?,30-,32-/m1/s1.
What are the key properties of benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 589.11 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (3S,6R)-3-chloro-7-(1,3-dioxo-4-propan-2-ylisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 150907350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).