(2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid

C26H35NO6S2 — CID 154618716

About (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid

(2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid (PubChem CID 154618716) has the molecular formula C26H35NO6S2 and a molecular weight of 521.70 g/mol. Its IUPAC name is (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
• PubChem CID: 154618716
• Molecular Formula: C26H35NO6S2
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.19
• IUPAC Name: (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
• SMILES: CCCC[C@]1(CC)CN(c2ccccc2)c2cc(SC)c(OC[C@](C)(O)C(=O)O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C26H35NO6S2/c1-5-7-13-26(6-2)16-27(19-11-9-8-10-12-19)20-14-22(34-4)21(15-23(20)35(31,32)18-26)33-17-25(3,30)24(28)29/h8-12,14-15,30H,5-7,13,16-18H2,1-4H3,(H,28,29)/t25-,26+/m0/s1
• InChIKey: YEUDMVCQVCQVOW-IZZNHLLZSA-N
• XLogP: 5.13
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid (CID 154618716) is (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid is CCCC[C@]1(CC)CN(c2ccccc2)c2cc(SC)c(OC[C@](C)(O)C(=O)O)cc2S(=O)(=O)C1.

What is the InChIKey of (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid?

The InChIKey is YEUDMVCQVCQVOW-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H35NO6S2/c1-5-7-13-26(6-2)16-27(19-11-9-8-10-12-19)20-14-22(34-4)21(15-23(20)35(31,32)18-26)33-17-25(3,30)24(28)29/h8-12,14-15,30H,5-7,13,16-18H2,1-4H3,(H,28,29)/t25-,26+/m0/s1.

What are the key properties of (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid?

(2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 521.70 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 154618716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).