3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

C30H33FN4O4S — CID 135123756

About 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 135123756) has the molecular formula C30H33FN4O4S and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
• PubChem CID: 135123756
• Molecular Formula: C30H33FN4O4S
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.22
• IUPAC Name: 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
• SMILES: CCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4C[C@@H](C)Cc5ccc(F)cc5S4(=O)=O)c3)ccc21
• InChI: InChI=1S/C30H33FN4O4S/c1-5-35-27-11-10-25(20(4)30(27)32-33-35)26(15-29(36)37)21-7-6-19(3)23(13-21)17-34-16-18(2)12-22-8-9-24(31)14-28(22)40(34,38)39/h6-11,13-14,18,26H,5,12,15-17H2,1-4H3,(H,36,37)/t18-,26?/m0/s1
• InChIKey: MFMDPHSNVOLTDP-MDYZWHIJSA-N
• XLogP: 5.20
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?

The IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (CID 135123756) is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.

What is the SMILES notation for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?

The canonical SMILES for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4C[C@@H](C)Cc5ccc(F)cc5S4(=O)=O)c3)ccc21.

What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?

The InChIKey is MFMDPHSNVOLTDP-MDYZWHIJSA-N. The full InChI is InChI=1S/C30H33FN4O4S/c1-5-35-27-11-10-25(20(4)30(27)32-33-35)26(15-29(36)37)21-7-6-19(3)23(13-21)17-34-16-18(2)12-22-8-9-24(31)14-28(22)40(34,38)39/h6-11,13-14,18,26H,5,12,15-17H2,1-4H3,(H,36,37)/t18-,26?/m0/s1.

What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 564.68 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 135123756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).