(3S)-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 146413377

IUPAC(3S)-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
SMILESCc1ccc([C@H](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-NOZRDPDXSA-N
MW602.72 g/mol
LogP3.99
Rot. Bonds8

About (3S)-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

(3S)-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 146413377) has the molecular formula C31H34N6O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is (3S)-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 Name(3S)-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 CID146413377
Molecular FormulaC31H34N6O5S
Molecular Weight602.72 g/mol
Exact Mass602.23
IUPAC Name(3S)-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
SMILESCc1ccc([C@H](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-NOZRDPDXSA-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 (3S)-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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Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-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 146413377) is (3S)-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 (3S)-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 (3S)-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@H](CC(=O)O)c2cc(OC3CC3)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-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-NOZRDPDXSA-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 (3S)-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?
(3S)-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 (3S)-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 146413377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).