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

C28H36N4O5S — CID 118170074

IUPAC3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CCc3cn(C(C)C)nn3)CC(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C28H36N4O5S/c1-5-25-18-31(38(35,36)27-9-7-6-8-26(27)37-25)16-23-14-21(11-10-20(23)4)22(15-28(33)34)12-13-24-17-32(19(2)3)30-29-24/h6-11,14,17,19,22,25H,5,12-13,15-16,18H2,1-4H3,(H,33,34)/t22?,25-/m1/s1
InChIKeyJBWZTQKHRVJEFM-NRWPOFLRSA-N
MW540.69 g/mol
LogP4.72
Rot. Bonds10

About 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-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-propan-2-yltriazol-4-yl)pentanoic acid (PubChem CID 118170074) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 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-propan-2-yltriazol-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-propan-2-yltriazol-4-yl)pentanoic acid
PubChem CID118170074
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CCc3cn(C(C)C)nn3)CC(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C28H36N4O5S/c1-5-25-18-31(38(35,36)27-9-7-6-8-26(27)37-25)16-23-14-21(11-10-20(23)4)22(15-28(33)34)12-13-24-17-32(19(2)3)30-29-24/h6-11,14,17,19,22,25H,5,12-13,15-16,18H2,1-4H3,(H,33,34)/t22?,25-/m1/s1
InChIKeyJBWZTQKHRVJEFM-NRWPOFLRSA-N
XLogP4.72
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-propan-2-yltriazol-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-propan-2-yltriazol-4-yl)pentanoic acid (CID 118170074) is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-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-propan-2-yltriazol-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-propan-2-yltriazol-4-yl)pentanoic acid is CC[C@@H]1CN(Cc2cc(C(CCc3cn(C(C)C)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-propan-2-yltriazol-4-yl)pentanoic acid?
The InChIKey is JBWZTQKHRVJEFM-NRWPOFLRSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-5-25-18-31(38(35,36)27-9-7-6-8-26(27)37-25)16-23-14-21(11-10-20(23)4)22(15-28(33)34)12-13-24-17-32(19(2)3)30-29-24/h6-11,14,17,19,22,25H,5,12-13,15-16,18H2,1-4H3,(H,33,34)/t22?,25-/m1/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-propan-2-yltriazol-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-propan-2-yltriazol-4-yl)pentanoic acid has a molecular weight of 540.69 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-propan-2-yltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 118170074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).