2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid

C35H46N4O8S3 — CID 87886755

About 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid

2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid (PubChem CID 87886755) has the molecular formula C35H46N4O8S3 and a molecular weight of 746.97 g/mol. Its IUPAC name is 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid
• PubChem CID: 87886755
• Molecular Formula: C35H46N4O8S3
• Molecular Weight: 746.97 g/mol
• Exact Mass: 746.25
• IUPAC Name: 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCCS(=O)(=O)O)c3ccccc3)cc2S(=O)(=O)N1
• InChI: InChI=1S/C35H46N4O8S3/c1-4-6-18-35(19-7-5-2)25-39(27-16-12-9-13-17-27)28-22-30(48-3)29(23-31(28)50(45,46)38-35)47-24-32(40)37-33(26-14-10-8-11-15-26)34(41)36-20-21-49(42,43)44/h8-17,22-23,33,38H,4-7,18-21,24-25H2,1-3H3,(H,36,41)(H,37,40)(H,42,43,44)/t33-/m1/s1
• InChIKey: SZWVAPOGJJXKGR-MGBGTMOVSA-N
• XLogP: 5.20
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.97
LogP ≤ 5	5.20
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 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid (CID 87886755) is 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCCS(=O)(=O)O)c3ccccc3)cc2S(=O)(=O)N1.

What is the InChIKey of 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid?

The InChIKey is SZWVAPOGJJXKGR-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H46N4O8S3/c1-4-6-18-35(19-7-5-2)25-39(27-16-12-9-13-17-27)28-22-30(48-3)29(23-31(28)50(45,46)38-35)47-24-32(40)37-33(26-14-10-8-11-15-26)34(41)36-20-21-49(42,43)44/h8-17,22-23,33,38H,4-7,18-21,24-25H2,1-3H3,(H,36,41)(H,37,40)(H,42,43,44)/t33-/m1/s1.

What are the key properties of 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid?

2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid has a molecular weight of 746.97 g/mol, XLogP of 5.20, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 87886755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).