3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid

C27H30N2O5S — CID 118170785

IUPAC3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid
SMILESCc1ccc(C(CCc2cccnc2)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C27H30N2O5S/c1-19-9-11-22(23(15-27(30)31)12-10-21-6-5-13-28-16-21)14-24(19)18-29-17-20(2)34-25-7-3-4-8-26(25)35(29,32)33/h3-9,11,13-14,16,20,23H,10,12,15,17-18H2,1-2H3,(H,30,31)/t20-,23?/m1/s1
InChIKeyGSFAKWDVAVVJHY-PPUHSXQSSA-N
MW494.61 g/mol
LogP4.55
Rot. Bonds8

About 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid

3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid (PubChem CID 118170785) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid.

Molecular Properties

Compound Name3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid
PubChem CID118170785
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid
SMILESCc1ccc(C(CCc2cccnc2)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C27H30N2O5S/c1-19-9-11-22(23(15-27(30)31)12-10-21-6-5-13-28-16-21)14-24(19)18-29-17-20(2)34-25-7-3-4-8-26(25)35(29,32)33/h3-9,11,13-14,16,20,23H,10,12,15,17-18H2,1-2H3,(H,30,31)/t20-,23?/m1/s1
InChIKeyGSFAKWDVAVVJHY-PPUHSXQSSA-N
XLogP4.55
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid?
The IUPAC name of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid (CID 118170785) is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid.
What is the SMILES notation for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid?
The canonical SMILES for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid is Cc1ccc(C(CCc2cccnc2)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid?
The InChIKey is GSFAKWDVAVVJHY-PPUHSXQSSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-19-9-11-22(23(15-27(30)31)12-10-21-6-5-13-28-16-21)14-24(19)18-29-17-20(2)34-25-7-3-4-8-26(25)35(29,32)33/h3-9,11,13-14,16,20,23H,10,12,15,17-18H2,1-2H3,(H,30,31)/t20-,23?/m1/s1.
What are the key properties of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid?
3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid has a molecular weight of 494.61 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-pyridin-3-ylpentanoic acid is sourced from PubChem (CID 118170785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).