3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid

C31H32N4O6S — CID 146372246

IUPAC3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C3CC3)c2C)cc1CN1CC2(COC2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C31H32N4O6S/c1-19-7-8-21(25(14-29(36)37)24-11-12-26-30(20(24)2)32-33-35(26)23-9-10-23)13-22(19)15-34-16-31(17-40-18-31)41-27-5-3-4-6-28(27)42(34,38)39/h3-8,11-13,23,25H,9-10,14-18H2,1-2H3,(H,36,37)
InChIKeyFUSGWTIAPSLBBU-UHFFFAOYSA-N
MW588.69 g/mol
LogP4.34
Rot. Bonds7

About 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid

3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 146372246) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid
PubChem CID146372246
Molecular FormulaC31H32N4O6S
Molecular Weight588.69 g/mol
Exact Mass588.20
IUPAC Name3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C3CC3)c2C)cc1CN1CC2(COC2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C31H32N4O6S/c1-19-7-8-21(25(14-29(36)37)24-11-12-26-30(20(24)2)32-33-35(26)23-9-10-23)13-22(19)15-34-16-31(17-40-18-31)41-27-5-3-4-6-28(27)42(34,38)39/h3-8,11-13,23,25H,9-10,14-18H2,1-2H3,(H,36,37)
InChIKeyFUSGWTIAPSLBBU-UHFFFAOYSA-N
XLogP4.34
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid (CID 146372246) is 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C3CC3)c2C)cc1CN1CC2(COC2)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid?
The InChIKey is FUSGWTIAPSLBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-19-7-8-21(25(14-29(36)37)24-11-12-26-30(20(24)2)32-33-35(26)23-9-10-23)13-22(19)15-34-16-31(17-40-18-31)41-27-5-3-4-6-28(27)42(34,38)39/h3-8,11-13,23,25H,9-10,14-18H2,1-2H3,(H,36,37).
What are the key properties of 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid?
3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 588.69 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[(1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146372246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).