(4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one

C37H41BrN6O4S — CID 157087084

IUPAC(4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one
SMILESCC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)Cc3cncnc3)ccc2C)S(=O)(=O)c2ccc(Br)cc2O1
InChIInChI=1S/C37H41BrN6O4S/c1-7-29-21-43(49(46,47)33-14-11-28(38)17-32(33)48-29)20-27-16-26(10-9-23(27)3)35(37(5,6)34(45)15-25-18-39-22-40-19-25)30-12-13-31-36(24(30)4)41-42-44(31)8-2/h9-14,16-19,22,29,35H,7-8,15,20-21H2,1-6H3/t29-,35+/m1/s1
InChIKeyAEFGJLVJSJCCFJ-UYHPJTEGSA-N
MW745.74 g/mol
LogP6.95
Rot. Bonds10

About (4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one

(4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one (PubChem CID 157087084) has the molecular formula C37H41BrN6O4S and a molecular weight of 745.74 g/mol. Its IUPAC name is (4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one.

Molecular Properties

Compound Name(4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one
PubChem CID157087084
Molecular FormulaC37H41BrN6O4S
Molecular Weight745.74 g/mol
Exact Mass744.21
IUPAC Name(4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one
SMILESCC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)Cc3cncnc3)ccc2C)S(=O)(=O)c2ccc(Br)cc2O1
InChIInChI=1S/C37H41BrN6O4S/c1-7-29-21-43(49(46,47)33-14-11-28(38)17-32(33)48-29)20-27-16-26(10-9-23(27)3)35(37(5,6)34(45)15-25-18-39-22-40-19-25)30-12-13-31-36(24(30)4)41-42-44(31)8-2/h9-14,16-19,22,29,35H,7-8,15,20-21H2,1-6H3/t29-,35+/m1/s1
InChIKeyAEFGJLVJSJCCFJ-UYHPJTEGSA-N
XLogP6.95
TPSA120.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.74
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one?
The IUPAC name of (4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one (CID 157087084) is (4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one.
What is the SMILES notation for (4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one?
The canonical SMILES for (4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)Cc3cncnc3)ccc2C)S(=O)(=O)c2ccc(Br)cc2O1.
What is the InChIKey of (4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one?
The InChIKey is AEFGJLVJSJCCFJ-UYHPJTEGSA-N. The full InChI is InChI=1S/C37H41BrN6O4S/c1-7-29-21-43(49(46,47)33-14-11-28(38)17-32(33)48-29)20-27-16-26(10-9-23(27)3)35(37(5,6)34(45)15-25-18-39-22-40-19-25)30-12-13-31-36(24(30)4)41-42-44(31)8-2/h9-14,16-19,22,29,35H,7-8,15,20-21H2,1-6H3/t29-,35+/m1/s1.
What are the key properties of (4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one?
(4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one has a molecular weight of 745.74 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one is sourced from PubChem (CID 157087084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).