(3S)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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

C29H30F2N6O4S — CID 146399211

IUPAC(3S)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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)c2ccc3c(nnn3C)c2C(F)F)cc1CN1CC2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C29H30F2N6O4S/c1-17-7-8-18(22(14-25(38)39)21-9-10-23-27(26(21)28(30)31)33-34-35(23)2)13-19(17)15-36-16-20-5-4-12-37(20)29-24(42(36,40)41)6-3-11-32-29/h3,6-11,13,20,22,28H,4-5,12,14-16H2,1-2H3,(H,38,39)/t20?,22-/m0/s1
InChIKeyQTKISLYKZJKIKD-IAXKEJLGSA-N
MW596.66 g/mol
LogP4.39
Rot. Bonds7

About (3S)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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 146399211) has the molecular formula C29H30F2N6O4S and a molecular weight of 596.66 g/mol. Its IUPAC name is (3S)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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 CID146399211
Molecular FormulaC29H30F2N6O4S
Molecular Weight596.66 g/mol
Exact Mass596.20
IUPAC Name(3S)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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)c2ccc3c(nnn3C)c2C(F)F)cc1CN1CC2CCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C29H30F2N6O4S/c1-17-7-8-18(22(14-25(38)39)21-9-10-23-27(26(21)28(30)31)33-34-35(23)2)13-19(17)15-36-16-20-5-4-12-37(20)29-24(42(36,40)41)6-3-11-32-29/h3,6-11,13,20,22,28H,4-5,12,14-16H2,1-2H3,(H,38,39)/t20?,22-/m0/s1
InChIKeyQTKISLYKZJKIKD-IAXKEJLGSA-N
XLogP4.39
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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 146399211) is (3S)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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)c2ccc3c(nnn3C)c2C(F)F)cc1CN1CC2CCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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 QTKISLYKZJKIKD-IAXKEJLGSA-N. The full InChI is InChI=1S/C29H30F2N6O4S/c1-17-7-8-18(22(14-25(38)39)21-9-10-23-27(26(21)28(30)31)33-34-35(23)2)13-19(17)15-36-16-20-5-4-12-37(20)29-24(42(36,40)41)6-3-11-32-29/h3,6-11,13,20,22,28H,4-5,12,14-16H2,1-2H3,(H,38,39)/t20?,22-/m0/s1.
What are the key properties of (3S)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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 596.66 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]-3-[3-[(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 146399211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).