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

C29H38N2O8S — CID 77297130

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

2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid (PubChem CID 77297130) has the molecular formula C29H38N2O8S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 77297130
• Molecular Formula: C29H38N2O8S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid
• SMILES: CCCCC1(CC)CS(=O)(=O)c2cc(CCC(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2C(c2ccccc2)N1
• InChI: InChI=1S/C29H38N2O8S/c1-4-6-14-29(5-2)19-40(37,38)24-15-21(12-13-25(32)31(17-26(33)34)18-27(35)36)23(39-3)16-22(24)28(30-29)20-10-8-7-9-11-20/h7-11,15-16,28,30H,4-6,12-14,17-19H2,1-3H3,(H,33,34)(H,35,36)
• InChIKey: HAAASQBXABIHAU-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 150.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid (CID 77297130) is 2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid.

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

The canonical SMILES for 2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid is CCCCC1(CC)CS(=O)(=O)c2cc(CCC(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2C(c2ccccc2)N1.

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

The InChIKey is HAAASQBXABIHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O8S/c1-4-6-14-29(5-2)19-40(37,38)24-15-21(12-13-25(32)31(17-26(33)34)18-27(35)36)23(39-3)16-22(24)28(30-29)20-10-8-7-9-11-20/h7-11,15-16,28,30H,4-6,12-14,17-19H2,1-3H3,(H,33,34)(H,35,36).

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

2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid has a molecular weight of 574.70 g/mol, XLogP of 3.43, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 77297130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).