4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid

C37H48N4O8S2 — CID 69116069

IUPAC4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1
InChIInChI=1S/C37H48N4O8S2/c1-4-6-19-37(20-7-5-2)25-41(27-12-9-8-10-13-27)29-22-31(50-3)30(23-32(29)51(47,48)40-37)49-24-33(43)39-35(26-15-17-28(42)18-16-26)36(46)38-21-11-14-34(44)45/h8-10,12-13,15-18,22-23,35,40,42H,4-7,11,14,19-21,24-25H2,1-3H3,(H,38,46)(H,39,43)(H,44,45)/t35-/m1/s1
InChIKeyDNERDYOGFNYONH-PGUFJCEWSA-N
MW740.95 g/mol
LogP5.88
Rot. Bonds18

About 4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid

4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid (PubChem CID 69116069) has the molecular formula C37H48N4O8S2 and a molecular weight of 740.95 g/mol. Its IUPAC name is 4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid
PubChem CID69116069
Molecular FormulaC37H48N4O8S2
Molecular Weight740.95 g/mol
Exact Mass740.29
IUPAC Name4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1
InChIInChI=1S/C37H48N4O8S2/c1-4-6-19-37(20-7-5-2)25-41(27-12-9-8-10-13-27)29-22-31(50-3)30(23-32(29)51(47,48)40-37)49-24-33(43)39-35(26-15-17-28(42)18-16-26)36(46)38-21-11-14-34(44)45/h8-10,12-13,15-18,22-23,35,40,42H,4-7,11,14,19-21,24-25H2,1-3H3,(H,38,46)(H,39,43)(H,44,45)/t35-/m1/s1
InChIKeyDNERDYOGFNYONH-PGUFJCEWSA-N
XLogP5.88
TPSA174.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.95
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid (CID 69116069) is 4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1.
What is the InChIKey of 4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid?
The InChIKey is DNERDYOGFNYONH-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H48N4O8S2/c1-4-6-19-37(20-7-5-2)25-41(27-12-9-8-10-13-27)29-22-31(50-3)30(23-32(29)51(47,48)40-37)49-24-33(43)39-35(26-15-17-28(42)18-16-26)36(46)38-21-11-14-34(44)45/h8-10,12-13,15-18,22-23,35,40,42H,4-7,11,14,19-21,24-25H2,1-3H3,(H,38,46)(H,39,43)(H,44,45)/t35-/m1/s1.
What are the key properties of 4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid?
4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid has a molecular weight of 740.95 g/mol, XLogP of 5.88, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(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-(4-hydroxyphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 69116069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).