3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C30H34N4O5S — CID 146372787

IUPAC3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4CC(C)(C)Oc5ccccc5S4(=O)=O)c3)ccc21
InChIInChI=1S/C30H34N4O5S/c1-6-34-25-14-13-23(20(3)29(25)31-32-34)24(16-28(35)36)21-12-11-19(2)22(15-21)17-33-18-30(4,5)39-26-9-7-8-10-27(26)40(33,37)38/h7-15,24H,6,16-18H2,1-5H3,(H,35,36)
InChIKeyWOZYJIAMYDZMQB-UHFFFAOYSA-N
MW562.69 g/mol
LogP5.04
Rot. Bonds7

About 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146372787) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID146372787
Molecular FormulaC30H34N4O5S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC Name3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4CC(C)(C)Oc5ccccc5S4(=O)=O)c3)ccc21
InChIInChI=1S/C30H34N4O5S/c1-6-34-25-14-13-23(20(3)29(25)31-32-34)24(16-28(35)36)21-12-11-19(2)22(15-21)17-33-18-30(4,5)39-26-9-7-8-10-27(26)40(33,37)38/h7-15,24H,6,16-18H2,1-5H3,(H,35,36)
InChIKeyWOZYJIAMYDZMQB-UHFFFAOYSA-N
XLogP5.04
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 146372787) is 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4CC(C)(C)Oc5ccccc5S4(=O)=O)c3)ccc21.
What is the InChIKey of 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is WOZYJIAMYDZMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-6-34-25-14-13-23(20(3)29(25)31-32-34)24(16-28(35)36)21-12-11-19(2)22(15-21)17-33-18-30(4,5)39-26-9-7-8-10-27(26)40(33,37)38/h7-15,24H,6,16-18H2,1-5H3,(H,35,36).
What are the key properties of 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 562.69 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146372787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).