methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate

C38H41N5O6S — CID 153455885

IUPACmethyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate
SMILESCOC(=O)C(C)(C)C(OCc1cn(Cc2cccc(-c3ccncc3)c2)nn1)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C38H41N5O6S/c1-26-13-14-31(20-32(26)23-43-21-27(2)49-34-11-6-7-12-35(34)50(43,45)46)36(38(3,4)37(44)47-5)48-25-33-24-42(41-40-33)22-28-9-8-10-30(19-28)29-15-17-39-18-16-29/h6-20,24,27,36H,21-23,25H2,1-5H3/t27-,36?/m1/s1
InChIKeyHHVMYVOZPDXYKE-YEBNLHQGSA-N
MW695.84 g/mol
LogP6.13
Rot. Bonds11

About methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate

methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate (PubChem CID 153455885) has the molecular formula C38H41N5O6S and a molecular weight of 695.84 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate
PubChem CID153455885
Molecular FormulaC38H41N5O6S
Molecular Weight695.84 g/mol
Exact Mass695.28
IUPAC Namemethyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate
SMILESCOC(=O)C(C)(C)C(OCc1cn(Cc2cccc(-c3ccncc3)c2)nn1)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C38H41N5O6S/c1-26-13-14-31(20-32(26)23-43-21-27(2)49-34-11-6-7-12-35(34)50(43,45)46)36(38(3,4)37(44)47-5)48-25-33-24-42(41-40-33)22-28-9-8-10-30(19-28)29-15-17-39-18-16-29/h6-20,24,27,36H,21-23,25H2,1-5H3/t27-,36?/m1/s1
InChIKeyHHVMYVOZPDXYKE-YEBNLHQGSA-N
XLogP6.13
TPSA125.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.84
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate (CID 153455885) is methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate is COC(=O)C(C)(C)C(OCc1cn(Cc2cccc(-c3ccncc3)c2)nn1)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1.
What is the InChIKey of methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate?
The InChIKey is HHVMYVOZPDXYKE-YEBNLHQGSA-N. The full InChI is InChI=1S/C38H41N5O6S/c1-26-13-14-31(20-32(26)23-43-21-27(2)49-34-11-6-7-12-35(34)50(43,45)46)36(38(3,4)37(44)47-5)48-25-33-24-42(41-40-33)22-28-9-8-10-30(19-28)29-15-17-39-18-16-29/h6-20,24,27,36H,21-23,25H2,1-5H3/t27-,36?/m1/s1.
What are the key properties of methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate?
methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate has a molecular weight of 695.84 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[[1-[(3-pyridin-4-ylphenyl)methyl]triazol-4-yl]methoxy]propanoate is sourced from PubChem (CID 153455885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).