3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid

C54H68N8O10S2 — CID 159185911

IUPAC3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.CC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/2C27H34N4O5S/c2*1-4-24-18-31(37(34,35)26-9-7-6-8-25(26)36-24)16-22-14-20(11-10-19(22)3)21(15-27(32)33)12-13-23-17-30(5-2)29-28-23/h2*6-11,14,17,21,24H,4-5,12-13,15-16,18H2,1-3H3,(H,32,33)/t2*21?,24-/m11/s1
InChIKeyKNMFFDNYJPXYOM-MALDNUOBSA-N
MW1053.32 g/mol
LogP8.32
Rot. Bonds20

About 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (PubChem CID 159185911) has the molecular formula C54H68N8O10S2 and a molecular weight of 1053.32 g/mol. Its IUPAC name is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
PubChem CID159185911
Molecular FormulaC54H68N8O10S2
Molecular Weight1053.32 g/mol
Exact Mass1052.45
IUPAC Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.CC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/2C27H34N4O5S/c2*1-4-24-18-31(37(34,35)26-9-7-6-8-25(26)36-24)16-22-14-20(11-10-19(22)3)21(15-27(32)33)12-13-23-17-30(5-2)29-28-23/h2*6-11,14,17,21,24H,4-5,12-13,15-16,18H2,1-3H3,(H,32,33)/t2*21?,24-/m11/s1
InChIKeyKNMFFDNYJPXYOM-MALDNUOBSA-N
XLogP8.32
TPSA229.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.32
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid with MolForge

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Related Compounds

3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
CID 122653226
ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate
CID 118188866
(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid
CID 135124372
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol
CID 118170864
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
CID 122653236
benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate
CID 142376452
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146437772
5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid
CID 122653496
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
CID 118170695
(3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid
CID 146233344
3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
CID 118170038
3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid
CID 123638715

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (CID 159185911) is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.
What is the SMILES notation for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The canonical SMILES for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is CC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.CC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)CC(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The InChIKey is KNMFFDNYJPXYOM-MALDNUOBSA-N. The full InChI is InChI=1S/2C27H34N4O5S/c2*1-4-24-18-31(37(34,35)26-9-7-6-8-25(26)36-24)16-22-14-20(11-10-19(22)3)21(15-27(32)33)12-13-23-17-30(5-2)29-28-23/h2*6-11,14,17,21,24H,4-5,12-13,15-16,18H2,1-3H3,(H,32,33)/t2*21?,24-/m11/s1.
What are the key properties of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid has a molecular weight of 1053.32 g/mol, XLogP of 8.32, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 159185911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).