(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid

C38H48N4O8S2 — CID 123592247

IUPAC(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCCCCC1(CCCC)NSc2cc(OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)c3ccc(O)cc3)c(SC)c(O)c2N(c2ccccc2)C1=O
InChIInChI=1S/C38H48N4O8S2/c1-6-8-19-38(20-9-7-2)37(49)42(25-13-11-10-12-14-25)32-28(52-41-38)21-27(34(51-5)33(32)45)50-22-29(44)39-31(24-15-17-26(43)18-16-24)35(46)40-30(23(3)4)36(47)48/h10-18,21,23,30-31,41,43,45H,6-9,19-20,22H2,1-5H3,(H,39,44)(H,40,46)(H,47,48)/t30-,31+/m0/s1
InChIKeyDAXWSHNOKPZBIH-IOWSJCHKSA-N
MW752.96 g/mol
LogP6.68
Rot. Bonds17

About (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 123592247) has the molecular formula C38H48N4O8S2 and a molecular weight of 752.96 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID123592247
Molecular FormulaC38H48N4O8S2
Molecular Weight752.96 g/mol
Exact Mass752.29
IUPAC Name(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCCCCC1(CCCC)NSc2cc(OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)c3ccc(O)cc3)c(SC)c(O)c2N(c2ccccc2)C1=O
InChIInChI=1S/C38H48N4O8S2/c1-6-8-19-38(20-9-7-2)37(49)42(25-13-11-10-12-14-25)32-28(52-41-38)21-27(34(51-5)33(32)45)50-22-29(44)39-31(24-15-17-26(43)18-16-24)35(46)40-30(23(3)4)36(47)48/h10-18,21,23,30-31,41,43,45H,6-9,19-20,22H2,1-5H3,(H,39,44)(H,40,46)(H,47,48)/t30-,31+/m0/s1
InChIKeyDAXWSHNOKPZBIH-IOWSJCHKSA-N
XLogP6.68
TPSA177.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 56.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid (CID 123592247) is (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid is CCCCC1(CCCC)NSc2cc(OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)c3ccc(O)cc3)c(SC)c(O)c2N(c2ccccc2)C1=O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is DAXWSHNOKPZBIH-IOWSJCHKSA-N. The full InChI is InChI=1S/C38H48N4O8S2/c1-6-8-19-38(20-9-7-2)37(49)42(25-13-11-10-12-14-25)32-28(52-41-38)21-27(34(51-5)33(32)45)50-22-29(44)39-31(24-15-17-26(43)18-16-24)35(46)40-30(23(3)4)36(47)48/h10-18,21,23,30-31,41,43,45H,6-9,19-20,22H2,1-5H3,(H,39,44)(H,40,46)(H,47,48)/t30-,31+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 752.96 g/mol, XLogP of 6.68, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 123592247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).