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

C34H39N3O8S3 — CID 87710074

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

2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid (PubChem CID 87710074) has the molecular formula C34H39N3O8S3 and a molecular weight of 713.90 g/mol. Its IUPAC name is 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid
• PubChem CID: 87710074
• Molecular Formula: C34H39N3O8S3
• Molecular Weight: 713.90 g/mol
• Exact Mass: 713.19
• IUPAC Name: 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid
• SMILES: CCCCC1(CC)C(=O)Sc2cc(OCC(=O)N[C@@H](C(=O)NCCS(=O)(=O)O)c3ccccc3)c(SC)cc2N(c2ccccc2)C1=O
• InChI: InChI=1S/C34H39N3O8S3/c1-4-6-17-34(5-2)32(40)37(24-15-11-8-12-16-24)25-20-28(46-3)26(21-27(25)47-33(34)41)45-22-29(38)36-30(23-13-9-7-10-14-23)31(39)35-18-19-48(42,43)44/h7-16,20-21,30H,4-6,17-19,22H2,1-3H3,(H,35,39)(H,36,38)(H,42,43,44)/t30-,34?/m1/s1
• InChIKey: WYUYUFOVXQMWIL-AMLLJQFGSA-N
• XLogP: 5.53
• TPSA: 159.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.90
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid (CID 87710074) is 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid.

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

The canonical SMILES for 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid is CCCCC1(CC)C(=O)Sc2cc(OCC(=O)N[C@@H](C(=O)NCCS(=O)(=O)O)c3ccccc3)c(SC)cc2N(c2ccccc2)C1=O.

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

The InChIKey is WYUYUFOVXQMWIL-AMLLJQFGSA-N. The full InChI is InChI=1S/C34H39N3O8S3/c1-4-6-17-34(5-2)32(40)37(24-15-11-8-12-16-24)25-20-28(46-3)26(21-27(25)47-33(34)41)45-22-29(38)36-30(23-13-9-7-10-14-23)31(39)35-18-19-48(42,43)44/h7-16,20-21,30H,4-6,17-19,22H2,1-3H3,(H,35,39)(H,36,38)(H,42,43,44)/t30-,34?/m1/s1.

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

2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid has a molecular weight of 713.90 g/mol, XLogP of 5.53, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 87710074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).