(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid

C26H36N2O6S — CID 67464354

About (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 67464354) has the molecular formula C26H36N2O6S and a molecular weight of 504.65 g/mol. Its IUPAC name is (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 67464354
• Molecular Formula: C26H36N2O6S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.23
• IUPAC Name: (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CO)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C26H36N2O6S/c1-4-6-12-26(5-2)17-35(32,33)23-13-19(15-27-21(16-29)25(30)31)22(34-3)14-20(23)24(28-26)18-10-8-7-9-11-18/h7-11,13-14,21,24,27-29H,4-6,12,15-17H2,1-3H3,(H,30,31)/t21-,24+,26+/m0/s1
• InChIKey: AJYFZOBQWMLBBJ-BBVWWWHTSA-N
• XLogP: 3.04
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid (CID 67464354) is (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CO)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.

What is the InChIKey of (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is AJYFZOBQWMLBBJ-BBVWWWHTSA-N. The full InChI is InChI=1S/C26H36N2O6S/c1-4-6-12-26(5-2)17-35(32,33)23-13-19(15-27-21(16-29)25(30)31)22(34-3)14-20(23)24(28-26)18-10-8-7-9-11-18/h7-11,13-14,21,24,27-29H,4-6,12,15-17H2,1-3H3,(H,30,31)/t21-,24+,26+/m0/s1.

What are the key properties of (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 504.65 g/mol, XLogP of 3.04, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 67464354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).