3-(7-cyclopropyloxy-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

C31H34N6O5S — CID 146372365

IUPAC3-(7-cyclopropyloxy-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(CC(=O)O)c2cc(OC3CC3)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C31H34N6O5S/c1-19-7-8-20(25(16-29(38)39)21-14-26-30(35(2)34-33-26)27(15-21)42-24-9-10-24)13-22(19)17-36-18-23-5-4-12-37(23)31-28(43(36,40)41)6-3-11-32-31/h3,6-8,11,13-15,23-25H,4-5,9-10,12,16-18H2,1-2H3,(H,38,39)/t23-,25?/m1/s1
InChIKeyDCFBITDDILOURX-XQZUBTRRSA-N
MW602.72 g/mol
LogP3.99
Rot. Bonds8

About 3-(7-cyclopropyloxy-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

3-(7-cyclopropyloxy-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 146372365) has the molecular formula C31H34N6O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is 3-(7-cyclopropyloxy-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 Name3-(7-cyclopropyloxy-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 CID146372365
Molecular FormulaC31H34N6O5S
Molecular Weight602.72 g/mol
Exact Mass602.23
IUPAC Name3-(7-cyclopropyloxy-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(CC(=O)O)c2cc(OC3CC3)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C31H34N6O5S/c1-19-7-8-20(25(16-29(38)39)21-14-26-30(35(2)34-33-26)27(15-21)42-24-9-10-24)13-22(19)17-36-18-23-5-4-12-37(23)31-28(43(36,40)41)6-3-11-32-31/h3,6-8,11,13-15,23-25H,4-5,9-10,12,16-18H2,1-2H3,(H,38,39)/t23-,25?/m1/s1
InChIKeyDCFBITDDILOURX-XQZUBTRRSA-N
XLogP3.99
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(7-cyclopropyloxy-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

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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 247
CID 146399692
US10947252, Example 250
CID 146399696
US10947252, Example 3
CID 146413008
US10947252, Example 2
CID 146413373
US10947252, Example 403
CID 146372154
US10947252, Example 405
CID 146399646
US10947252, Example 404
CID 146399672

Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclopropyloxy-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 3-(7-cyclopropyloxy-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 146372365) is 3-(7-cyclopropyloxy-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 3-(7-cyclopropyloxy-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 3-(7-cyclopropyloxy-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(CC(=O)O)c2cc(OC3CC3)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of 3-(7-cyclopropyloxy-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 DCFBITDDILOURX-XQZUBTRRSA-N. The full InChI is InChI=1S/C31H34N6O5S/c1-19-7-8-20(25(16-29(38)39)21-14-26-30(35(2)34-33-26)27(15-21)42-24-9-10-24)13-22(19)17-36-18-23-5-4-12-37(23)31-28(43(36,40)41)6-3-11-32-31/h3,6-8,11,13-15,23-25H,4-5,9-10,12,16-18H2,1-2H3,(H,38,39)/t23-,25?/m1/s1.
What are the key properties of 3-(7-cyclopropyloxy-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?
3-(7-cyclopropyloxy-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 602.72 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclopropyloxy-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 146372365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).