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

C25H30N4O5S — CID 118170463

IUPAC3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-methyltriazol-4-yl)pentanoic acid
SMILESCc1ccc(C(CCc2cn(C)nn2)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C25H30N4O5S/c1-17-8-9-19(20(13-25(30)31)10-11-22-16-28(3)27-26-22)12-21(17)15-29-14-18(2)34-23-6-4-5-7-24(23)35(29,32)33/h4-9,12,16,18,20H,10-11,13-15H2,1-3H3,(H,30,31)/t18-,20?/m1/s1
InChIKeyXKXXEUFAYDHYPN-QSVWIEALSA-N
MW498.61 g/mol
LogP3.29
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-(1-methyltriazol-4-yl)pentanoic acid

3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-methyltriazol-4-yl)pentanoic acid (PubChem CID 118170463) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 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-(1-methyltriazol-4-yl)pentanoic 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-(1-methyltriazol-4-yl)pentanoic acid
PubChem CID118170463
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-methyltriazol-4-yl)pentanoic acid
SMILESCc1ccc(C(CCc2cn(C)nn2)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C25H30N4O5S/c1-17-8-9-19(20(13-25(30)31)10-11-22-16-28(3)27-26-22)12-21(17)15-29-14-18(2)34-23-6-4-5-7-24(23)35(29,32)33/h4-9,12,16,18,20H,10-11,13-15H2,1-3H3,(H,30,31)/t18-,20?/m1/s1
InChIKeyXKXXEUFAYDHYPN-QSVWIEALSA-N
XLogP3.29
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10144731, Example 68
CID 118169891
US10144731, Example 211
CID 118170032
US10144731, Example 88
CID 118170198
US10144731, Example 200
CID 118170268
US10144731, Example 67
CID 118170350
US10144731, Example 147
CID 118170392
US10144731, Example 130
CID 118170597
US10144731, Example 66
CID 118170616
US10144731, Example 197
CID 118170712
US10144731, Example 117
CID 118170742
US10144731, Example 87
CID 118170782
US10947252, Example 151
CID 146372787

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-(1-methyltriazol-4-yl)pentanoic 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-(1-methyltriazol-4-yl)pentanoic acid (CID 118170463) is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-methyltriazol-4-yl)pentanoic 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-(1-methyltriazol-4-yl)pentanoic 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-(1-methyltriazol-4-yl)pentanoic acid is Cc1ccc(C(CCc2cn(C)nn2)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-(1-methyltriazol-4-yl)pentanoic acid?
The InChIKey is XKXXEUFAYDHYPN-QSVWIEALSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-17-8-9-19(20(13-25(30)31)10-11-22-16-28(3)27-26-22)12-21(17)15-29-14-18(2)34-23-6-4-5-7-24(23)35(29,32)33/h4-9,12,16,18,20H,10-11,13-15H2,1-3H3,(H,30,31)/t18-,20?/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-(1-methyltriazol-4-yl)pentanoic acid?
3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-methyltriazol-4-yl)pentanoic acid has a molecular weight of 498.61 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1-methyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 118170463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).