3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

C28H29N5O5S — CID 118188875

IUPAC3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN1C[C@@H](C)OC2=C(CC(C#N)C=C2)S1(=O)=O
InChIInChI=1S/C28H29N5O5S/c1-17-4-6-20(23(13-28(34)35)21-7-8-25-24(12-21)30-31-32(25)3)11-22(17)16-33-15-18(2)38-26-9-5-19(14-29)10-27(26)39(33,36)37/h4-9,11-12,18-19,23H,10,13,15-16H2,1-3H3,(H,34,35)/t18-,19?,23?/m1/s1
InChIKeyCZTZJYZUAGOZSD-MVBMGLOESA-N
MW547.64 g/mol
LogP3.75
Rot. Bonds6

About 3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118188875) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is 3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118188875
Molecular FormulaC28H29N5O5S
Molecular Weight547.64 g/mol
Exact Mass547.19
IUPAC Name3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN1C[C@@H](C)OC2=C(CC(C#N)C=C2)S1(=O)=O
InChIInChI=1S/C28H29N5O5S/c1-17-4-6-20(23(13-28(34)35)21-7-8-25-24(12-21)30-31-32(25)3)11-22(17)16-33-15-18(2)38-26-9-5-19(14-29)10-27(26)39(33,36)37/h4-9,11-12,18-19,23H,10,13,15-16H2,1-3H3,(H,34,35)/t18-,19?,23?/m1/s1
InChIKeyCZTZJYZUAGOZSD-MVBMGLOESA-N
XLogP3.75
TPSA138.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 118188875) is 3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN1C[C@@H](C)OC2=C(CC(C#N)C=C2)S1(=O)=O.
What is the InChIKey of 3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is CZTZJYZUAGOZSD-MVBMGLOESA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-17-4-6-20(23(13-28(34)35)21-7-8-25-24(12-21)30-31-32(25)3)11-22(17)16-33-15-18(2)38-26-9-5-19(14-29)10-27(26)39(33,36)37/h4-9,11-12,18-19,23H,10,13,15-16H2,1-3H3,(H,34,35)/t18-,19?,23?/m1/s1.
What are the key properties of 3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 547.64 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4R)-8-cyano-4-methyl-1,1-dioxo-3,4,8,9-tetrahydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118188875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).