azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid

C33H43BrN4O8S2 — CID 173163398

About azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid

azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid (PubChem CID 173163398) has the molecular formula C33H43BrN4O8S2 and a molecular weight of 767.77 g/mol. Its IUPAC name is azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid
• PubChem CID: 173163398
• Molecular Formula: C33H43BrN4O8S2
• Molecular Weight: 767.77 g/mol
• Exact Mass: 766.17
• IUPAC Name: azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(OCC(=O)N[C@H](C(=O)NCCS(=O)(=O)O)c3ccccc3)cc2S(=O)(=O)C1.N
• InChI: InChI=1S/C33H40BrN3O8S2.H3N/c1-3-5-16-33(4-2)22-37(25-14-10-7-11-15-25)27-19-26(34)28(20-29(27)46(40,41)23-33)45-21-30(38)36-31(24-12-8-6-9-13-24)32(39)35-17-18-47(42,43)44;/h6-15,19-20,31H,3-5,16-18,21-23H2,1-2H3,(H,35,39)(H,36,38)(H,42,43,44);1H3/t31-,33?;/m0./s1
• InChIKey: OKDYHTOEIXGEOW-VCOHRUSQSA-N
• XLogP: 5.36
• TPSA: 194.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.77
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid?

The IUPAC name of azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid (CID 173163398) is azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid.

What is the SMILES notation for azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid?

The canonical SMILES for azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(OCC(=O)N[C@H](C(=O)NCCS(=O)(=O)O)c3ccccc3)cc2S(=O)(=O)C1.N.

What is the InChIKey of azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid?

The InChIKey is OKDYHTOEIXGEOW-VCOHRUSQSA-N. The full InChI is InChI=1S/C33H40BrN3O8S2.H3N/c1-3-5-16-33(4-2)22-37(25-14-10-7-11-15-25)27-19-26(34)28(20-29(27)46(40,41)23-33)45-21-30(38)36-31(24-12-8-6-9-13-24)32(39)35-17-18-47(42,43)44;/h6-15,19-20,31H,3-5,16-18,21-23H2,1-2H3,(H,35,39)(H,36,38)(H,42,43,44);1H3/t31-,33?;/m0./s1.

What are the key properties of azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid?

azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid has a molecular weight of 767.77 g/mol, XLogP of 5.36, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-[[(2S)-2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 173163398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).