3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid

C30H32F2N6O5S — CID 146372220

IUPAC3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2cc(OC(F)F)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C30H32F2N6O5S/c1-18-8-9-19(23(15-27(39)40)20-13-24-28(36(2)35-34-24)25(14-20)43-30(31)32)12-21(18)16-37-17-22-6-3-4-11-38(22)29-26(44(37,41)42)7-5-10-33-29/h5,7-10,12-14,22-23,30H,3-4,6,11,15-17H2,1-2H3,(H,39,40)/t22-,23?/m1/s1
InChIKeyPSZQBVXTTROAQS-WTQRLHSKSA-N
MW626.69 g/mol
LogP4.44
Rot. Bonds8

About 3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid

3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 146372220) has the molecular formula C30H32F2N6O5S and a molecular weight of 626.69 g/mol. Its IUPAC name is 3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid
PubChem CID146372220
Molecular FormulaC30H32F2N6O5S
Molecular Weight626.69 g/mol
Exact Mass626.21
IUPAC Name3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2cc(OC(F)F)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C30H32F2N6O5S/c1-18-8-9-19(23(15-27(39)40)20-13-24-28(36(2)35-34-24)25(14-20)43-30(31)32)12-21(18)16-37-17-22-6-3-4-11-38(22)29-26(44(37,41)42)7-5-10-33-29/h5,7-10,12-14,22-23,30H,3-4,6,11,15-17H2,1-2H3,(H,39,40)/t22-,23?/m1/s1
InChIKeyPSZQBVXTTROAQS-WTQRLHSKSA-N
XLogP4.44
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.69
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid (CID 146372220) is 3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2cc(OC(F)F)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of 3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
The InChIKey is PSZQBVXTTROAQS-WTQRLHSKSA-N. The full InChI is InChI=1S/C30H32F2N6O5S/c1-18-8-9-19(23(15-27(39)40)20-13-24-28(36(2)35-34-24)25(14-20)43-30(31)32)12-21(18)16-37-17-22-6-3-4-11-38(22)29-26(44(37,41)42)7-5-10-33-29/h5,7-10,12-14,22-23,30H,3-4,6,11,15-17H2,1-2H3,(H,39,40)/t22-,23?/m1/s1.
What are the key properties of 3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 626.69 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146372220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).