3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid

C37H51N5O8S — CID 146423643

IUPAC3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid
SMILESCc1ccc(C(OCc2cn(CC3CCN(C(=O)C4CCOCC4)CC3)nn2)C(C)(C)C(=O)O)cc1CN1CC(C)Oc2ccccc2S1(O)O
InChIInChI=1S/C37H51N5O8S/c1-25-9-10-29(19-30(25)22-42-20-26(2)50-32-7-5-6-8-33(32)51(42,46)47)34(37(3,4)36(44)45)49-24-31-23-41(39-38-31)21-27-11-15-40(16-12-27)35(43)28-13-17-48-18-14-28/h5-10,19,23,26-28,34,46-47H,11-18,20-22,24H2,1-4H3,(H,44,45)
InChIKeyYMWYLHYKRBQPGX-UHFFFAOYSA-N
MW725.91 g/mol
LogP5.93
Rot. Bonds11

About 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid

3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid (PubChem CID 146423643) has the molecular formula C37H51N5O8S and a molecular weight of 725.91 g/mol. Its IUPAC name is 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid
PubChem CID146423643
Molecular FormulaC37H51N5O8S
Molecular Weight725.91 g/mol
Exact Mass725.35
IUPAC Name3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid
SMILESCc1ccc(C(OCc2cn(CC3CCN(C(=O)C4CCOCC4)CC3)nn2)C(C)(C)C(=O)O)cc1CN1CC(C)Oc2ccccc2S1(O)O
InChIInChI=1S/C37H51N5O8S/c1-25-9-10-29(19-30(25)22-42-20-26(2)50-32-7-5-6-8-33(32)51(42,46)47)34(37(3,4)36(44)45)49-24-31-23-41(39-38-31)21-27-11-15-40(16-12-27)35(43)28-13-17-48-18-14-28/h5-10,19,23,26-28,34,46-47H,11-18,20-22,24H2,1-4H3,(H,44,45)
InChIKeyYMWYLHYKRBQPGX-UHFFFAOYSA-N
XLogP5.93
TPSA159.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.91
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid?
The IUPAC name of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid (CID 146423643) is 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid is Cc1ccc(C(OCc2cn(CC3CCN(C(=O)C4CCOCC4)CC3)nn2)C(C)(C)C(=O)O)cc1CN1CC(C)Oc2ccccc2S1(O)O.
What is the InChIKey of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid?
The InChIKey is YMWYLHYKRBQPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O8S/c1-25-9-10-29(19-30(25)22-42-20-26(2)50-32-7-5-6-8-33(32)51(42,46)47)34(37(3,4)36(44)45)49-24-31-23-41(39-38-31)21-27-11-15-40(16-12-27)35(43)28-13-17-48-18-14-28/h5-10,19,23,26-28,34,46-47H,11-18,20-22,24H2,1-4H3,(H,44,45).
What are the key properties of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid?
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid has a molecular weight of 725.91 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methoxy]propanoic acid is sourced from PubChem (CID 146423643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).