(3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid

C30H39F3N4O5S — CID 135123567

About (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid

(3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid (PubChem CID 135123567) has the molecular formula C30H39F3N4O5S and a molecular weight of 624.73 g/mol. Its IUPAC name is (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid
• PubChem CID: 135123567
• Molecular Formula: C30H39F3N4O5S
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.26
• IUPAC Name: (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid
• SMILES: CC[C@H]1Cc2ccc(C(F)(F)F)cc2S(O)(O)N(Cc2cc([C@@H](OCc3cn(CC)nn3)C(C)(C)C(=O)O)ccc2C)C1
• InChI: InChI=1S/C30H39F3N4O5S/c1-6-20-12-21-10-11-24(30(31,32)33)14-26(21)43(40,41)37(15-20)16-23-13-22(9-8-19(23)3)27(29(4,5)28(38)39)42-18-25-17-36(7-2)35-34-25/h8-11,13-14,17,20,27,40-41H,6-7,12,15-16,18H2,1-5H3,(H,38,39)/t20-,27+/m0/s1
• InChIKey: FINHPHBYUUSXEN-CCLHPLFOSA-N
• XLogP: 7.10
• TPSA: 120.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid?

The IUPAC name of (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid (CID 135123567) is (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid.

What is the SMILES notation for (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid?

The canonical SMILES for (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid is CC[C@H]1Cc2ccc(C(F)(F)F)cc2S(O)(O)N(Cc2cc([C@@H](OCc3cn(CC)nn3)C(C)(C)C(=O)O)ccc2C)C1.

What is the InChIKey of (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid?

The InChIKey is FINHPHBYUUSXEN-CCLHPLFOSA-N. The full InChI is InChI=1S/C30H39F3N4O5S/c1-6-20-12-21-10-11-24(30(31,32)33)14-26(21)43(40,41)37(15-20)16-23-13-22(9-8-19(23)3)27(29(4,5)28(38)39)42-18-25-17-36(7-2)35-34-25/h8-11,13-14,17,20,27,40-41H,6-7,12,15-16,18H2,1-5H3,(H,38,39)/t20-,27+/m0/s1.

What are the key properties of (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid?

(3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid has a molecular weight of 624.73 g/mol, XLogP of 7.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[[(4S)-4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135123567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).