2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid

C35H46N3O9PS2 — CID 10153644

About 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid

2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid (PubChem CID 10153644) has the molecular formula C35H46N3O9PS2 and a molecular weight of 747.87 g/mol. Its IUPAC name is 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid
• PubChem CID: 10153644
• Molecular Formula: C35H46N3O9PS2
• Molecular Weight: 747.87 g/mol
• Exact Mass: 747.24
• IUPAC Name: 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCCP(=O)(O)OCO)c3ccccc3)cc2S(=O)(=O)C1
• InChI: InChI=1S/C35H46N3O9PS2/c1-4-6-17-35(5-2)23-38(27-15-11-8-12-16-27)28-20-30(49-3)29(21-31(28)50(44,45)24-35)46-22-32(40)37-33(26-13-9-7-10-14-26)34(41)36-18-19-48(42,43)47-25-39/h7-16,20-21,33,39H,4-6,17-19,22-25H2,1-3H3,(H,36,41)(H,37,40)(H,42,43)/t33-,35?/m1/s1
• InChIKey: FSLXQEKJGVHOGA-FFGQRACBSA-N
• XLogP: 5.42
• TPSA: 171.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.87
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid?

The IUPAC name of 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid (CID 10153644) is 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid.

What is the SMILES notation for 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid?

The canonical SMILES for 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCCP(=O)(O)OCO)c3ccccc3)cc2S(=O)(=O)C1.

What is the InChIKey of 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid?

The InChIKey is FSLXQEKJGVHOGA-FFGQRACBSA-N. The full InChI is InChI=1S/C35H46N3O9PS2/c1-4-6-17-35(5-2)23-38(27-15-11-8-12-16-27)28-20-30(49-3)29(21-31(28)50(44,45)24-35)46-22-32(40)37-33(26-13-9-7-10-14-26)34(41)36-18-19-48(42,43)47-25-39/h7-16,20-21,33,39H,4-6,17-19,22-25H2,1-3H3,(H,36,41)(H,37,40)(H,42,43)/t33-,35?/m1/s1.

What are the key properties of 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid?

2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid has a molecular weight of 747.87 g/mol, XLogP of 5.42, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid is sourced from PubChem (CID 10153644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).