2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(carboxymethyl)amino]acetic acid

C27H36N2O7S — CID 67465761

About 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(carboxymethyl)amino]acetic acid

2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 67465761) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 67465761
• Molecular Formula: C27H36N2O7S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.22
• IUPAC Name: 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(carboxymethyl)amino]acetic acid
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C27H36N2O7S/c1-4-6-12-27(5-2)18-37(34,35)23-13-20(15-29(16-24(30)31)17-25(32)33)22(36-3)14-21(23)26(28-27)19-10-8-7-9-11-19/h7-11,13-14,26,28H,4-6,12,15-18H2,1-3H3,(H,30,31)(H,32,33)/t26-,27-/m1/s1
• InChIKey: GBRHFISMMYLSMJ-KAYWLYCHSA-N
• XLogP: 3.47
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(carboxymethyl)amino]acetic acid (CID 67465761) is 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(carboxymethyl)amino]acetic acid.

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

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

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

The InChIKey is GBRHFISMMYLSMJ-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H36N2O7S/c1-4-6-12-27(5-2)18-37(34,35)23-13-20(15-29(16-24(30)31)17-25(32)33)22(36-3)14-21(23)26(28-27)19-10-8-7-9-11-19/h7-11,13-14,26,28H,4-6,12,15-18H2,1-3H3,(H,30,31)(H,32,33)/t26-,27-/m1/s1.

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

2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 532.66 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 67465761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).