2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid

C29H40N2O8S — CID 67465938

About 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid

2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid (PubChem CID 67465938) has the molecular formula C29H40N2O8S and a molecular weight of 576.71 g/mol. Its IUPAC name is 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 67465938
• Molecular Formula: C29H40N2O8S
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.25
• IUPAC Name: 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid
• SMILES: CCCC[C@]1(CC)CS(O)(O)c2cc(CCC(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C29H40N2O8S/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/h7-11,15-16,28,30,37-38H,4-6,12-14,17-19H2,1-3H3,(H,33,34)(H,35,36)/t28-,29-/m1/s1
• InChIKey: UICPAYBZTURDMW-FQLXRVMXSA-N
• XLogP: 4.77
• TPSA: 156.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid (CID 67465938) is 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid is CCCC[C@]1(CC)CS(O)(O)c2cc(CCC(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.

What is the InChIKey of 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid?

The InChIKey is UICPAYBZTURDMW-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H40N2O8S/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/h7-11,15-16,28,30,37-38H,4-6,12-14,17-19H2,1-3H3,(H,33,34)(H,35,36)/t28-,29-/m1/s1.

What are the key properties of 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid?

2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid has a molecular weight of 576.71 g/mol, XLogP of 4.77, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 67465938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).