3-[1-(cyclopropylmethyl)-4-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

C32H36N6O4S — CID 146372194

IUPAC3-[1-(cyclopropylmethyl)-4-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)c2ccc3c(nnn3CC3CC3)c2C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C32H36N6O4S/c1-20-7-10-23(27(16-30(39)40)26-11-12-28-31(21(26)2)34-35-38(28)17-22-8-9-22)15-24(20)18-36-19-25-5-4-14-37(25)32-29(43(36,41)42)6-3-13-33-32/h3,6-7,10-13,15,22,25,27H,4-5,8-9,14,16-19H2,1-2H3,(H,39,40)/t25-,27?/m1/s1
InChIKeyIKPKDHQDGWPGNQ-CSMDKSQMSA-N
MW600.75 g/mol
LogP4.63
Rot. Bonds8

About 3-[1-(cyclopropylmethyl)-4-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-[1-(cyclopropylmethyl)-4-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 146372194) has the molecular formula C32H36N6O4S and a molecular weight of 600.75 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)-4-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-[1-(cyclopropylmethyl)-4-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 CID146372194
Molecular FormulaC32H36N6O4S
Molecular Weight600.75 g/mol
Exact Mass600.25
IUPAC Name3-[1-(cyclopropylmethyl)-4-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)c2ccc3c(nnn3CC3CC3)c2C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C32H36N6O4S/c1-20-7-10-23(27(16-30(39)40)26-11-12-28-31(21(26)2)34-35-38(28)17-22-8-9-22)15-24(20)18-36-19-25-5-4-14-37(25)32-29(43(36,41)42)6-3-13-33-32/h3,6-7,10-13,15,22,25,27H,4-5,8-9,14,16-19H2,1-2H3,(H,39,40)/t25-,27?/m1/s1
InChIKeyIKPKDHQDGWPGNQ-CSMDKSQMSA-N
XLogP4.63
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.75
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-(cyclopropylmethyl)-4-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 3-[1-(cyclopropylmethyl)-4-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-[1-(cyclopropylmethyl)-4-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 146372194) is 3-[1-(cyclopropylmethyl)-4-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-[1-(cyclopropylmethyl)-4-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-[1-(cyclopropylmethyl)-4-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)c2ccc3c(nnn3CC3CC3)c2C)cc1CN1C[C@H]2CCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of 3-[1-(cyclopropylmethyl)-4-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 IKPKDHQDGWPGNQ-CSMDKSQMSA-N. The full InChI is InChI=1S/C32H36N6O4S/c1-20-7-10-23(27(16-30(39)40)26-11-12-28-31(21(26)2)34-35-38(28)17-22-8-9-22)15-24(20)18-36-19-25-5-4-14-37(25)32-29(43(36,41)42)6-3-13-33-32/h3,6-7,10-13,15,22,25,27H,4-5,8-9,14,16-19H2,1-2H3,(H,39,40)/t25-,27?/m1/s1.
What are the key properties of 3-[1-(cyclopropylmethyl)-4-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-[1-(cyclopropylmethyl)-4-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 600.75 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethyl)-4-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 146372194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).