4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid

C40H42N4O8S — CID 135123374

IUPAC4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(OCc3cn(Cc4cccc(-c5ccc(C(=O)O)cc5)c4)nn3)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C40H42N4O8S/c1-5-34-24-44(53(49,50)36-12-7-6-11-35(36)52-34)22-32-20-31(14-13-26(32)2)37(40(3,4)39(47)48)51-25-33-23-43(42-41-33)21-27-9-8-10-30(19-27)28-15-17-29(18-16-28)38(45)46/h6-20,23,34,37H,5,21-22,24-25H2,1-4H3,(H,45,46)(H,47,48)/t34-,37?/m1/s1
InChIKeyAMNQVIHHSIGVRD-UPWULBAVSA-N
MW738.86 g/mol
LogP6.73
Rot. Bonds13

About 4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid

4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 135123374) has the molecular formula C40H42N4O8S and a molecular weight of 738.86 g/mol. Its IUPAC name is 4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID135123374
Molecular FormulaC40H42N4O8S
Molecular Weight738.86 g/mol
Exact Mass738.27
IUPAC Name4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(OCc3cn(Cc4cccc(-c5ccc(C(=O)O)cc5)c4)nn3)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C40H42N4O8S/c1-5-34-24-44(53(49,50)36-12-7-6-11-35(36)52-34)22-32-20-31(14-13-26(32)2)37(40(3,4)39(47)48)51-25-33-23-43(42-41-33)21-27-9-8-10-30(19-27)28-15-17-29(18-16-28)38(45)46/h6-20,23,34,37H,5,21-22,24-25H2,1-4H3,(H,45,46)(H,47,48)/t34-,37?/m1/s1
InChIKeyAMNQVIHHSIGVRD-UPWULBAVSA-N
XLogP6.73
TPSA161.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.86
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid (CID 135123374) is 4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid is CC[C@@H]1CN(Cc2cc(C(OCc3cn(Cc4cccc(-c5ccc(C(=O)O)cc5)c4)nn3)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of 4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is AMNQVIHHSIGVRD-UPWULBAVSA-N. The full InChI is InChI=1S/C40H42N4O8S/c1-5-34-24-44(53(49,50)36-12-7-6-11-35(36)52-34)22-32-20-31(14-13-26(32)2)37(40(3,4)39(47)48)51-25-33-23-43(42-41-33)21-27-9-8-10-30(19-27)28-15-17-29(18-16-28)38(45)46/h6-20,23,34,37H,5,21-22,24-25H2,1-4H3,(H,45,46)(H,47,48)/t34-,37?/m1/s1.
What are the key properties of 4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid?
4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 738.86 g/mol, XLogP of 6.73, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 135123374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).