3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid

C25H25ClF3N7O4S — CID 68919952

About 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid

3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid (PubChem CID 68919952) has the molecular formula C25H25ClF3N7O4S and a molecular weight of 612.03 g/mol. Its IUPAC name is 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid
• PubChem CID: 68919952
• Molecular Formula: C25H25ClF3N7O4S
• Molecular Weight: 612.03 g/mol
• Exact Mass: 611.13
• IUPAC Name: 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid
• SMILES: COc1cccc([C@H]2S[C@H](CCN3NN=C(CCC(=O)O)N3)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C25H25ClF3N7O4S/c1-39-17-5-3-4-14(21(17)40-2)22-15-12-13(26)6-7-16(15)36-23(31-32-24(36)25(27,28)29)18(41-22)10-11-35-33-19(30-34-35)8-9-20(37)38/h3-7,12,18,22,34H,8-11H2,1-2H3,(H,30,33)(H,37,38)/t18-,22-/m1/s1
• InChIKey: HWRLPCRLPABHLO-XMSQKQJNSA-N
• XLogP: 4.73
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.03
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid (CID 68919952) is 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid is COc1cccc([C@H]2S[C@H](CCN3NN=C(CCC(=O)O)N3)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid?

The InChIKey is HWRLPCRLPABHLO-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H25ClF3N7O4S/c1-39-17-5-3-4-14(21(17)40-2)22-15-12-13(26)6-7-16(15)36-23(31-32-24(36)25(27,28)29)18(41-22)10-11-35-33-19(30-34-35)8-9-20(37)38/h3-7,12,18,22,34H,8-11H2,1-2H3,(H,30,33)(H,37,38)/t18-,22-/m1/s1.

What are the key properties of 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid?

3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid has a molecular weight of 612.03 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid is sourced from PubChem (CID 68919952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).