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

C27H34N4O5S — CID 118170243

IUPAC3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoic acid
SMILESCc1ccc(C(CCc2cn(C(C)C)nn2)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C27H34N4O5S/c1-18(2)31-17-24(28-29-31)12-11-22(14-27(32)33)21-10-9-19(3)23(13-21)16-30-15-20(4)36-25-7-5-6-8-26(25)37(30,34)35/h5-10,13,17-18,20,22H,11-12,14-16H2,1-4H3,(H,32,33)/t20-,22?/m1/s1
InChIKeyGNXFBTOJIPLCGB-PSDZMVHGSA-N
MW526.66 g/mol
LogP4.33
Rot. Bonds9

About 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propan-2-yltriazol-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-propan-2-yltriazol-4-yl)pentanoic acid (PubChem CID 118170243) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 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-propan-2-yltriazol-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-propan-2-yltriazol-4-yl)pentanoic acid
PubChem CID118170243
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoic acid
SMILESCc1ccc(C(CCc2cn(C(C)C)nn2)CC(=O)O)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C27H34N4O5S/c1-18(2)31-17-24(28-29-31)12-11-22(14-27(32)33)21-10-9-19(3)23(13-21)16-30-15-20(4)36-25-7-5-6-8-26(25)37(30,34)35/h5-10,13,17-18,20,22H,11-12,14-16H2,1-4H3,(H,32,33)/t20-,22?/m1/s1
InChIKeyGNXFBTOJIPLCGB-PSDZMVHGSA-N
XLogP4.33
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.33
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-propan-2-yltriazol-4-yl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propan-2-yltriazol-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-propan-2-yltriazol-4-yl)pentanoic acid (CID 118170243) is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(1-propan-2-yltriazol-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-propan-2-yltriazol-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-propan-2-yltriazol-4-yl)pentanoic acid is Cc1ccc(C(CCc2cn(C(C)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-propan-2-yltriazol-4-yl)pentanoic acid?
The InChIKey is GNXFBTOJIPLCGB-PSDZMVHGSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-18(2)31-17-24(28-29-31)12-11-22(14-27(32)33)21-10-9-19(3)23(13-21)16-30-15-20(4)36-25-7-5-6-8-26(25)37(30,34)35/h5-10,13,17-18,20,22H,11-12,14-16H2,1-4H3,(H,32,33)/t20-,22?/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-propan-2-yltriazol-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-propan-2-yltriazol-4-yl)pentanoic acid has a molecular weight of 526.66 g/mol, XLogP of 4.33, 9 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-propan-2-yltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 118170243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).