methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate

C36H44N4O6S — CID 149498163

IUPACmethyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate
SMILESCC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)CCC(=O)OC)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C36H44N4O6S/c1-8-27-22-39(47(43,44)31-13-11-10-12-30(31)46-27)21-26-20-25(15-14-23(26)3)34(36(5,6)32(41)18-19-33(42)45-7)28-16-17-29-35(24(28)4)37-38-40(29)9-2/h10-17,20,27,34H,8-9,18-19,21-22H2,1-7H3/t27-,34+/m1/s1
InChIKeyZGLQKLLZLGNGQB-YJNPBZNESA-N
MW660.84 g/mol
LogP6.11
Rot. Bonds11

About methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate

methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate (PubChem CID 149498163) has the molecular formula C36H44N4O6S and a molecular weight of 660.84 g/mol. Its IUPAC name is methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Namemethyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate
PubChem CID149498163
Molecular FormulaC36H44N4O6S
Molecular Weight660.84 g/mol
Exact Mass660.30
IUPAC Namemethyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate
SMILESCC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)CCC(=O)OC)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C36H44N4O6S/c1-8-27-22-39(47(43,44)31-13-11-10-12-30(31)46-27)21-26-20-25(15-14-23(26)3)34(36(5,6)32(41)18-19-33(42)45-7)28-16-17-29-35(24(28)4)37-38-40(29)9-2/h10-17,20,27,34H,8-9,18-19,21-22H2,1-7H3/t27-,34+/m1/s1
InChIKeyZGLQKLLZLGNGQB-YJNPBZNESA-N
XLogP6.11
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide
CID 135123826
3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
CID 135124193
2-[[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
CID 135123800
(3S)-N-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanamide
CID 142376457
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 123466868
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 118170079
N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide
CID 135123787
[5-[[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]carbamoyl]pyrimidin-2-yl]methanesulfinate
CID 146220325
N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 135124361
methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate
CID 135123593
(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
4-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(3-methoxypropoxy)pyrimidine-5-carboxamide
CID 153447240

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate?
The IUPAC name of methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate (CID 149498163) is methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)CCC(=O)OC)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate?
The InChIKey is ZGLQKLLZLGNGQB-YJNPBZNESA-N. The full InChI is InChI=1S/C36H44N4O6S/c1-8-27-22-39(47(43,44)31-13-11-10-12-30(31)46-27)21-26-20-25(15-14-23(26)3)34(36(5,6)32(41)18-19-33(42)45-7)28-16-17-29-35(24(28)4)37-38-40(29)9-2/h10-17,20,27,34H,8-9,18-19,21-22H2,1-7H3/t27-,34+/m1/s1.
What are the key properties of methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate?
methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate has a molecular weight of 660.84 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 149498163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).