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

C25H36N2O6S — CID 87408896

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

2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methyl-hydroxyamino]acetic acid (PubChem CID 87408896) has the molecular formula C25H36N2O6S and a molecular weight of 492.64 g/mol. Its IUPAC name is 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methyl-hydroxyamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methyl-hydroxyamino]acetic acid
• PubChem CID: 87408896
• Molecular Formula: C25H36N2O6S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.23
• IUPAC Name: 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methyl-hydroxyamino]acetic acid
• SMILES: CCCC[C@]1(CC)CS(O)(O)c2cc(CN(O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C25H36N2O6S/c1-4-6-12-25(5-2)17-34(31,32)22-13-19(15-27(30)16-23(28)29)21(33-3)14-20(22)24(26-25)18-10-8-7-9-11-18/h7-11,13-14,24,26,30-32H,4-6,12,15-17H2,1-3H3,(H,28,29)/t24-,25-/m1/s1
• InChIKey: JSBCTGAFSNYNIV-JWQCQUIFSA-N
• XLogP: 5.11
• TPSA: 122.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methyl-hydroxyamino]acetic acid (CID 87408896) is 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methyl-hydroxyamino]acetic acid.

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

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

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

The InChIKey is JSBCTGAFSNYNIV-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H36N2O6S/c1-4-6-12-25(5-2)17-34(31,32)22-13-19(15-27(30)16-23(28)29)21(33-3)14-20(22)24(26-25)18-10-8-7-9-11-18/h7-11,13-14,24,26,30-32H,4-6,12,15-17H2,1-3H3,(H,28,29)/t24-,25-/m1/s1.

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

2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methyl-hydroxyamino]acetic acid has a molecular weight of 492.64 g/mol, XLogP of 5.11, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methyl-hydroxyamino]acetic acid is sourced from PubChem (CID 87408896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).