2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid

C41H55N3O7S3 — CID 123838477

IUPAC2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NC(CSC)C(=O)O)c3ccc(O)cc3)cc2S(=O)C(C)C1C
InChIInChI=1S/C41H55N3O7S3/c1-7-9-20-41(21-10-8-2)26-44(30-14-12-11-13-15-30)33-22-35(53-6)34(23-36(33)54(50)28(4)27(41)3)51-24-37(46)43-38(29-16-18-31(45)19-17-29)39(47)42-32(25-52-5)40(48)49/h11-19,22-23,27-28,32,38,45H,7-10,20-21,24-26H2,1-6H3,(H,42,47)(H,43,46)(H,48,49)
InChIKeyWGAUNYVPUOIVPV-UHFFFAOYSA-N
MW798.11 g/mol
LogP7.93
Rot. Bonds18

About 2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid

2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid (PubChem CID 123838477) has the molecular formula C41H55N3O7S3 and a molecular weight of 798.11 g/mol. Its IUPAC name is 2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
PubChem CID123838477
Molecular FormulaC41H55N3O7S3
Molecular Weight798.11 g/mol
Exact Mass797.32
IUPAC Name2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NC(CSC)C(=O)O)c3ccc(O)cc3)cc2S(=O)C(C)C1C
InChIInChI=1S/C41H55N3O7S3/c1-7-9-20-41(21-10-8-2)26-44(30-14-12-11-13-15-30)33-22-35(53-6)34(23-36(33)54(50)28(4)27(41)3)51-24-37(46)43-38(29-16-18-31(45)19-17-29)39(47)42-32(25-52-5)40(48)49/h11-19,22-23,27-28,32,38,45H,7-10,20-21,24-26H2,1-6H3,(H,42,47)(H,43,46)(H,48,49)
InChIKeyWGAUNYVPUOIVPV-UHFFFAOYSA-N
XLogP7.93
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.11
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-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-(4-hydroxyphenyl)acetyl]amino]pentanoic acid
CID 57334361
(2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid
CID 135159107
dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
CID 148972727
(3S)-2-[[(2R)-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]-3-hydroxybutanoic acid
CID 66843170
(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid
CID 147635340
(2R,3R)-2-[[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]-3-hydroxybutanoic acid
CID 58529170
(2S)-2-[[(2R)-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]-3-hydroxybutanoic acid
CID 66843171
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)-N-(2-methylsulfonylethyl)acetamide
CID 123892785
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
CID 87667321
(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid
CID 148552954
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
(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-4-oxopentanoic acid
CID 147975074

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid (CID 123838477) is 2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NC(CSC)C(=O)O)c3ccc(O)cc3)cc2S(=O)C(C)C1C.
What is the InChIKey of 2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid?
The InChIKey is WGAUNYVPUOIVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O7S3/c1-7-9-20-41(21-10-8-2)26-44(30-14-12-11-13-15-30)33-22-35(53-6)34(23-36(33)54(50)28(4)27(41)3)51-24-37(46)43-38(29-16-18-31(45)19-17-29)39(47)42-32(25-52-5)40(48)49/h11-19,22-23,27-28,32,38,45H,7-10,20-21,24-26H2,1-6H3,(H,42,47)(H,43,46)(H,48,49).
What are the key properties of 2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid?
2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid has a molecular weight of 798.11 g/mol, XLogP of 7.93, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 123838477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).