(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid

C29H30F2N6O5S — CID 146399692

IUPAC(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2cc(OC(F)F)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C29H30F2N6O5S/c1-17-7-8-18(22(14-26(38)39)19-12-23-27(35(2)34-33-23)24(13-19)42-29(30)31)11-20(17)15-36-16-21-5-4-10-37(21)28-25(43(36,40)41)6-3-9-32-28/h3,6-9,11-13,21-22,29H,4-5,10,14-16H2,1-2H3,(H,38,39)/t21-,22+/m1/s1
InChIKeyKLJPBWJADVRVDU-YADHBBJMSA-N
MW612.66 g/mol
LogP4.05
Rot. Bonds8

About (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid

(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 146399692) has the molecular formula C29H30F2N6O5S and a molecular weight of 612.66 g/mol. Its IUPAC name is (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid
PubChem CID146399692
Molecular FormulaC29H30F2N6O5S
Molecular Weight612.66 g/mol
Exact Mass612.20
IUPAC Name(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2cc(OC(F)F)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C29H30F2N6O5S/c1-17-7-8-18(22(14-26(38)39)19-12-23-27(35(2)34-33-23)24(13-19)42-29(30)31)11-20(17)15-36-16-21-5-4-10-37(21)28-25(43(36,40)41)6-3-9-32-28/h3,6-9,11-13,21-22,29H,4-5,10,14-16H2,1-2H3,(H,38,39)/t21-,22+/m1/s1
InChIKeyKLJPBWJADVRVDU-YADHBBJMSA-N
XLogP4.05
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

US10947252, Example 249
CID 146372161
US10947252, Example 1
CID 146372220
US10947252, Example 246
CID 146372417
US10947252, Example 248
CID 146399615
US10947252, Example 251
CID 146399618
US10947252, Example 250
CID 146399696
US10947252, Example 3
CID 146413008
US10947252, Example 2
CID 146413373
US10947252, Example 403
CID 146372154
US10947252, Example 4
CID 146372365
US10947252, Example 405
CID 146399646
US10947252, Example 404
CID 146399672

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid (CID 146399692) is (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid is Cc1ccc([C@H](CC(=O)O)c2cc(OC(F)F)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid?
The InChIKey is KLJPBWJADVRVDU-YADHBBJMSA-N. The full InChI is InChI=1S/C29H30F2N6O5S/c1-17-7-8-18(22(14-26(38)39)19-12-23-27(35(2)34-33-23)24(13-19)42-29(30)31)11-20(17)15-36-16-21-5-4-10-37(21)28-25(43(36,40)41)6-3-9-32-28/h3,6-9,11-13,21-22,29H,4-5,10,14-16H2,1-2H3,(H,38,39)/t21-,22+/m1/s1.
What are the key properties of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid?
(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 612.66 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146399692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).