(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C30H44N6O13S — CID 154585534

IUPAC(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C30H44N6O13S/c1-15(25(43)34-20(30(48)49)11-12-50-2)32-29(47)22(14-37)36-28(46)21(13-16-3-5-17(38)6-4-16)35-27(45)19(8-10-24(41)42)33-26(44)18(31)7-9-23(39)40/h3-6,15,18-22,37-38H,7-14,31H2,1-2H3,(H,32,47)(H,33,44)(H,34,43)(H,35,45)(H,36,46)(H,39,40)(H,41,42)(H,48,49)/t15-,18-,19-,20-,21-,22-/m0/s1
InChIKeyIWDNJIATODZXIO-TVVJCWKZSA-N
MW728.78 g/mol
LogP-2.73
Rot. Bonds23

About (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 154585534) has the molecular formula C30H44N6O13S and a molecular weight of 728.78 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID154585534
Molecular FormulaC30H44N6O13S
Molecular Weight728.78 g/mol
Exact Mass728.27
IUPAC Name(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C30H44N6O13S/c1-15(25(43)34-20(30(48)49)11-12-50-2)32-29(47)22(14-37)36-28(46)21(13-16-3-5-17(38)6-4-16)35-27(45)19(8-10-24(41)42)33-26(44)18(31)7-9-23(39)40/h3-6,15,18-22,37-38H,7-14,31H2,1-2H3,(H,32,47)(H,33,44)(H,34,43)(H,35,45)(H,36,46)(H,39,40)(H,41,42)(H,48,49)/t15-,18-,19-,20-,21-,22-/m0/s1
InChIKeyIWDNJIATODZXIO-TVVJCWKZSA-N
XLogP-2.73
TPSA323.88 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.78
LogP ≤ 5-2.73
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262712
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697402
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698833
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455545
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid
CID 25211265
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18262819
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18253931
4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698935
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 46935581
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10307146
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18481921
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699780

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 154585534) is (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is IWDNJIATODZXIO-TVVJCWKZSA-N. The full InChI is InChI=1S/C30H44N6O13S/c1-15(25(43)34-20(30(48)49)11-12-50-2)32-29(47)22(14-37)36-28(46)21(13-16-3-5-17(38)6-4-16)35-27(45)19(8-10-24(41)42)33-26(44)18(31)7-9-23(39)40/h3-6,15,18-22,37-38H,7-14,31H2,1-2H3,(H,32,47)(H,33,44)(H,34,43)(H,35,45)(H,36,46)(H,39,40)(H,41,42)(H,48,49)/t15-,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 728.78 g/mol, XLogP of -2.73, 23 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 154585534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).