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

C27H37N5O5S — CID 122653236

IUPAC3-[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
SMILESCCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(CC)Oc4ccncc4S3(O)O)c2)nn1
InChIInChI=1S/C27H37N5O5S/c1-4-12-31-17-23(29-30-31)9-8-21(14-27(33)34)20-7-6-19(3)22(13-20)16-32-18-24(5-2)37-25-10-11-28-15-26(25)38(32,35)36/h6-7,10-11,13,15,17,21,24,35-36H,4-5,8-9,12,14,16,18H2,1-3H3,(H,33,34)
InChIKeyUNJWNYIIORTXLO-UHFFFAOYSA-N
MW543.69 g/mol
LogP5.28
Rot. Bonds11

About 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

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 (PubChem CID 122653236) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID122653236
Molecular FormulaC27H37N5O5S
Molecular Weight543.69 g/mol
Exact Mass543.25
IUPAC Name3-[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
SMILESCCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(CC)Oc4ccncc4S3(O)O)c2)nn1
InChIInChI=1S/C27H37N5O5S/c1-4-12-31-17-23(29-30-31)9-8-21(14-27(33)34)20-7-6-19(3)22(13-20)16-32-18-24(5-2)37-25-10-11-28-15-26(25)38(32,35)36/h6-7,10-11,13,15,17,21,24,35-36H,4-5,8-9,12,14,16,18H2,1-3H3,(H,33,34)
InChIKeyUNJWNYIIORTXLO-UHFFFAOYSA-N
XLogP5.28
TPSA133.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(CC)Oc4ccncc4S3(O)O)c2)nn1.
What is the InChIKey of 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?
The InChIKey is UNJWNYIIORTXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-4-12-31-17-23(29-30-31)9-8-21(14-27(33)34)20-7-6-19(3)22(13-20)16-32-18-24(5-2)37-25-10-11-28-15-26(25)38(32,35)36/h6-7,10-11,13,15,17,21,24,35-36H,4-5,8-9,12,14,16,18H2,1-3H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 543.69 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122653236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).