benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate

C38H45N5O4S2 — CID 146408249

About benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate

benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate (PubChem CID 146408249) has the molecular formula C38H45N5O4S2 and a molecular weight of 699.94 g/mol. Its IUPAC name is benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 146408249
• Molecular Formula: C38H45N5O4S2
• Molecular Weight: 699.94 g/mol
• Exact Mass: 699.29
• IUPAC Name: benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
• SMILES: CC[C@H]1Cc2ccc(C)cc2S(=O)(=O)N(Cc2nc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)OCc3ccccc3)sc2C)C1
• InChI: InChI=1S/C38H45N5O4S2/c1-8-27-20-29-16-15-24(3)19-33(29)49(45,46)42(21-27)22-31-26(5)48-36(39-31)34(30-17-18-32-35(25(30)4)40-41-43(32)9-2)38(6,7)37(44)47-23-28-13-11-10-12-14-28/h10-19,27,34H,8-9,20-23H2,1-7H3/t27-,34+/m0/s1
• InChIKey: PZPBGIVYGZZVKU-NDOVKIIASA-N
• XLogP: 7.51
• TPSA: 107.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.94
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate (CID 146408249) is benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate.

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

The canonical SMILES for benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate is CC[C@H]1Cc2ccc(C)cc2S(=O)(=O)N(Cc2nc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)OCc3ccccc3)sc2C)C1.

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

The InChIKey is PZPBGIVYGZZVKU-NDOVKIIASA-N. The full InChI is InChI=1S/C38H45N5O4S2/c1-8-27-20-29-16-15-24(3)19-33(29)49(45,46)42(21-27)22-31-26(5)48-36(39-31)34(30-17-18-32-35(25(30)4)40-41-43(32)9-2)38(6,7)37(44)47-23-28-13-11-10-12-14-28/h10-19,27,34H,8-9,20-23H2,1-7H3/t27-,34+/m0/s1.

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

benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 699.94 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146408249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).