(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid

C31H34N6O5S — CID 146399194

IUPAC(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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@H](CC(=O)O)c2ccc3c(nnn3C3CC3)c2C)cc1CN1C[C@@H]2COCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C31H34N6O5S/c1-19-5-6-21(26(15-29(38)39)25-9-10-27-30(20(25)2)33-34-37(27)23-7-8-23)14-22(19)16-35-17-24-18-42-13-12-36(24)31-28(43(35,40)41)4-3-11-32-31/h3-6,9-11,14,23-24,26H,7-8,12-13,15-18H2,1-2H3,(H,38,39)/t24-,26+/m1/s1
InChIKeyIVSJVQZQYUVWHY-RSXGOPAZSA-N
MW602.72 g/mol
LogP3.79
Rot. Bonds7

About (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid

(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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 146399194) has the molecular formula C31H34N6O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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 Name(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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 CID146399194
Molecular FormulaC31H34N6O5S
Molecular Weight602.72 g/mol
Exact Mass602.23
IUPAC Name(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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@H](CC(=O)O)c2ccc3c(nnn3C3CC3)c2C)cc1CN1C[C@@H]2COCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C31H34N6O5S/c1-19-5-6-21(26(15-29(38)39)25-9-10-27-30(20(25)2)33-34-37(27)23-7-8-23)14-22(19)16-35-17-24-18-42-13-12-36(24)31-28(43(35,40)41)4-3-11-32-31/h3-6,9-11,14,23-24,26H,7-8,12-13,15-18H2,1-2H3,(H,38,39)/t24-,26+/m1/s1
InChIKeyIVSJVQZQYUVWHY-RSXGOPAZSA-N
XLogP3.79
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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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Related Compounds

US10947252, Example 66
CID 146399207
US10947252, Example 170
CID 146399649
US10947252, Example 172
CID 146399658
US10947252, Example 171
CID 146399938
(3S)-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]-3-[3-[[(6S)-9,9-dioxo-9lambda6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid
CID 164933805
US10947252, Example 72
CID 146399211
US10947252, Example 71
CID 146399575
US10947252, Example 68
CID 146413369
US10947252, Example 65
CID 153453802
US10947252, Example 20
CID 146372122
US10947252, Example 403
CID 146372154
US10947252, Example 400
CID 146372194

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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 (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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 146399194) is (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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 (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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 (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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@H](CC(=O)O)c2ccc3c(nnn3C3CC3)c2C)cc1CN1C[C@@H]2COCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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 IVSJVQZQYUVWHY-RSXGOPAZSA-N. The full InChI is InChI=1S/C31H34N6O5S/c1-19-5-6-21(26(15-29(38)39)25-9-10-27-30(20(25)2)33-34-37(27)23-7-8-23)14-22(19)16-35-17-24-18-42-13-12-36(24)31-28(43(35,40)41)4-3-11-32-31/h3-6,9-11,14,23-24,26H,7-8,12-13,15-18H2,1-2H3,(H,38,39)/t24-,26+/m1/s1.
What are the key properties of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid?
(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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 602.72 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[(11R)-8,8-dioxo-13-oxa-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 146399194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).