(2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine

C35H38N2O4S — CID 131717092

About (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine

(2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine (PubChem CID 131717092) has the molecular formula C35H38N2O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine
• PubChem CID: 131717092
• Molecular Formula: C35H38N2O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.26
• IUPAC Name: (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine
• SMILES: COc1ccc(CCN2CCC[C@H]2CN2c3ccccc3CSc3ccccc32)cc1.O=C(O)[C@H](O)c1ccccc1
• InChI: InChI=1S/C27H30N2OS.C8H8O3/c1-30-24-14-12-21(13-15-24)16-18-28-17-6-8-23(28)19-29-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)29;9-7(8(10)11)6-4-2-1-3-5-6/h2-5,7,9-15,23H,6,8,16-20H2,1H3;1-5,7,9H,(H,10,11)/t23-;7-/m01/s1
• InChIKey: LOVIXUNTDZLSOV-ONMDXLCMSA-N
• XLogP: 6.95
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine?

The IUPAC name of (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine (CID 131717092) is (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine.

What is the SMILES notation for (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine?

The canonical SMILES for (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine is COc1ccc(CCN2CCC[C@H]2CN2c3ccccc3CSc3ccccc32)cc1.O=C(O)[C@H](O)c1ccccc1.

What is the InChIKey of (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine?

The InChIKey is LOVIXUNTDZLSOV-ONMDXLCMSA-N. The full InChI is InChI=1S/C27H30N2OS.C8H8O3/c1-30-24-14-12-21(13-15-24)16-18-28-17-6-8-23(28)19-29-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)29;9-7(8(10)11)6-4-2-1-3-5-6/h2-5,7,9-15,23H,6,8,16-20H2,1H3;1-5,7,9H,(H,10,11)/t23-;7-/m01/s1.

What are the key properties of (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine?

(2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine has a molecular weight of 582.77 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine is sourced from PubChem (CID 131717092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).