3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

C31H35F3N4O5S — CID 166852526

IUPAC3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)cc2c1N(C)NN2C
InChIInChI=1S/C31H35F3N4O5S/c1-18-10-21-8-9-24(31(32,33)34)14-28(21)44(41,42)38(16-18)17-23-11-20(7-6-19(23)2)25(15-29(39)40)22-12-26-30(27(13-22)43-5)37(4)35-36(26)3/h6-9,11-14,18,25,35H,10,15-17H2,1-5H3,(H,39,40)/t18-,25?/m0/s1
InChIKeyDAVDEPQSGGEAQU-CPFIQGLUSA-N
MW632.71 g/mol
LogP5.32
Rot. Bonds7

About 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 166852526) has the molecular formula C31H35F3N4O5S and a molecular weight of 632.71 g/mol. Its IUPAC name is 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID166852526
Molecular FormulaC31H35F3N4O5S
Molecular Weight632.71 g/mol
Exact Mass632.23
IUPAC Name3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)cc2c1N(C)NN2C
InChIInChI=1S/C31H35F3N4O5S/c1-18-10-21-8-9-24(31(32,33)34)14-28(21)44(41,42)38(16-18)17-23-11-20(7-6-19(23)2)25(15-29(39)40)22-12-26-30(27(13-22)43-5)37(4)35-36(26)3/h6-9,11-14,18,25,35H,10,15-17H2,1-5H3,(H,39,40)/t18-,25?/m0/s1
InChIKeyDAVDEPQSGGEAQU-CPFIQGLUSA-N
XLogP5.32
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (CID 166852526) is 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)cc2c1N(C)NN2C.
What is the InChIKey of 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is DAVDEPQSGGEAQU-CPFIQGLUSA-N. The full InChI is InChI=1S/C31H35F3N4O5S/c1-18-10-21-8-9-24(31(32,33)34)14-28(21)44(41,42)38(16-18)17-23-11-20(7-6-19(23)2)25(15-29(39)40)22-12-26-30(27(13-22)43-5)37(4)35-36(26)3/h6-9,11-14,18,25,35H,10,15-17H2,1-5H3,(H,39,40)/t18-,25?/m0/s1.
What are the key properties of 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 632.71 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1,3-dimethyl-2H-benzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 166852526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).