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

C36H47N3O9S3 — CID 87798473

IUPAC2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@H](C(=O)NCCS(=O)(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)C1
InChIInChI=1S/C36H47N3O9S3/c1-4-6-17-36(18-7-5-2)24-39(27-11-9-8-10-12-27)29-21-31(49-3)30(22-32(29)50(43,44)25-36)48-23-33(41)38-34(26-13-15-28(40)16-14-26)35(42)37-19-20-51(45,46)47/h8-16,21-22,34,40H,4-7,17-20,23-25H2,1-3H3,(H,37,42)(H,38,41)(H,45,46,47)/t34-/m0/s1
InChIKeyMOMVAHBNIJCALH-UMSFTDKQSA-N
MW761.99 g/mol
LogP5.65
Rot. Bonds17

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

2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid (PubChem CID 87798473) has the molecular formula C36H47N3O9S3 and a molecular weight of 761.99 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid
PubChem CID87798473
Molecular FormulaC36H47N3O9S3
Molecular Weight761.99 g/mol
Exact Mass761.25
IUPAC Name2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@H](C(=O)NCCS(=O)(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)C1
InChIInChI=1S/C36H47N3O9S3/c1-4-6-17-36(18-7-5-2)24-39(27-11-9-8-10-12-27)29-21-31(49-3)30(22-32(29)50(43,44)25-36)48-23-33(41)38-34(26-13-15-28(40)16-14-26)35(42)37-19-20-51(45,46)47/h8-16,21-22,34,40H,4-7,17-20,23-25H2,1-3H3,(H,37,42)(H,38,41)(H,45,46,47)/t34-/m0/s1
InChIKeyMOMVAHBNIJCALH-UMSFTDKQSA-N
XLogP5.65
TPSA179.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid (CID 87798473) is 2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@H](C(=O)NCCS(=O)(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)C1.
What is the InChIKey of 2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid?
The InChIKey is MOMVAHBNIJCALH-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H47N3O9S3/c1-4-6-17-36(18-7-5-2)24-39(27-11-9-8-10-12-27)29-21-31(49-3)30(22-32(29)50(43,44)25-36)48-23-33(41)38-34(26-13-15-28(40)16-14-26)35(42)37-19-20-51(45,46)47/h8-16,21-22,34,40H,4-7,17-20,23-25H2,1-3H3,(H,37,42)(H,38,41)(H,45,46,47)/t34-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid?
2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid has a molecular weight of 761.99 g/mol, XLogP of 5.65, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 87798473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).