(3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid

C36H50N4O9S — CID 144789411

IUPAC(3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)SC(C)(C)CCOC(C)(C)CCC(=O)NCCCOc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C36H50N4O9S/c1-24-9-7-10-26(21-24)33(46)38-23-31(43)40-29(22-32(44)45)34(47)39-27-11-13-28(14-12-27)48-19-8-18-37-30(42)15-16-35(3,4)49-20-17-36(5,6)50-25(2)41/h7,9-14,21,29H,8,15-20,22-23H2,1-6H3,(H,37,42)(H,38,46)(H,39,47)(H,40,43)(H,44,45)/t29-/m0/s1
InChIKeyFUGINBZVYHUGBF-LJAQVGFWSA-N
MW714.88 g/mol
LogP4.23
Rot. Bonds21

About (3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 144789411) has the molecular formula C36H50N4O9S and a molecular weight of 714.88 g/mol. Its IUPAC name is (3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID144789411
Molecular FormulaC36H50N4O9S
Molecular Weight714.88 g/mol
Exact Mass714.33
IUPAC Name(3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)SC(C)(C)CCOC(C)(C)CCC(=O)NCCCOc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C36H50N4O9S/c1-24-9-7-10-26(21-24)33(46)38-23-31(43)40-29(22-32(44)45)34(47)39-27-11-13-28(14-12-27)48-19-8-18-37-30(42)15-16-35(3,4)49-20-17-36(5,6)50-25(2)41/h7,9-14,21,29H,8,15-20,22-23H2,1-6H3,(H,37,42)(H,38,46)(H,39,47)(H,40,43)(H,44,45)/t29-/m0/s1
InChIKeyFUGINBZVYHUGBF-LJAQVGFWSA-N
XLogP4.23
TPSA189.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.88
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-methyl-N-[2-oxo-2-(3-phenoxypropylamino)ethyl]benzamide
CID 51241490
3-methyl-N-[2-(4-phenoxybutanoylamino)ethyl]benzamide
CID 108541759
(3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid
CID 126657091
3-methyl-N-[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]benzamide
CID 112999065
3,5-dimethyl-N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]benzamide
CID 24552780
N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide
CID 18209020
tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate
CID 137067330
(3S)-4-[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]-4-oxo-3-[[4-oxo-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]butanoyl]amino]butanoic acid
CID 160803358
N-[3-(4-ethoxyanilino)-3-oxopropyl]-3-methylbenzamide
CID 17191376
N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 24552786
methyl 4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]benzoate
CID 26583179
3-methyl-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 4949751

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 144789411) is (3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid is CC(=O)SC(C)(C)CCOC(C)(C)CCC(=O)NCCCOc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of (3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is FUGINBZVYHUGBF-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H50N4O9S/c1-24-9-7-10-26(21-24)33(46)38-23-31(43)40-29(22-32(44)45)34(47)39-27-11-13-28(14-12-27)48-19-8-18-37-30(42)15-16-35(3,4)49-20-17-36(5,6)50-25(2)41/h7,9-14,21,29H,8,15-20,22-23H2,1-6H3,(H,37,42)(H,38,46)(H,39,47)(H,40,43)(H,44,45)/t29-/m0/s1.
What are the key properties of (3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 714.88 g/mol, XLogP of 4.23, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 144789411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).