(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C26H39N7O9S3 — CID 71375236

IUPAC(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C26H39N7O9S3/c1-12(30-23(38)16(27)9-43)21(36)28-8-20(35)29-13(2)22(37)32-18(10-44)25(40)33-19(11-45)24(39)31-17(26(41)42)7-14-3-5-15(34)6-4-14/h3-6,12-13,16-19,34,43-45H,7-11,27H2,1-2H3,(H,28,36)(H,29,35)(H,30,38)(H,31,39)(H,32,37)(H,33,40)(H,41,42)/t12-,13-,16-,17-,18-,19-/m0/s1
InChIKeyXDSXHHOXOGYFNZ-HIZVLOETSA-N
MW689.84 g/mol
LogP-3.28
Rot. Bonds18

About (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 71375236) has the molecular formula C26H39N7O9S3 and a molecular weight of 689.84 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID71375236
Molecular FormulaC26H39N7O9S3
Molecular Weight689.84 g/mol
Exact Mass689.20
IUPAC Name(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C26H39N7O9S3/c1-12(30-23(38)16(27)9-43)21(36)28-8-20(35)29-13(2)22(37)32-18(10-44)25(40)33-19(11-45)24(39)31-17(26(41)42)7-14-3-5-15(34)6-4-14/h3-6,12-13,16-19,34,43-45H,7-11,27H2,1-2H3,(H,28,36)(H,29,35)(H,30,38)(H,31,39)(H,32,37)(H,33,40)(H,41,42)/t12-,13-,16-,17-,18-,19-/m0/s1
InChIKeyXDSXHHOXOGYFNZ-HIZVLOETSA-N
XLogP-3.28
TPSA258.15 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 5-3.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18235463
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18257635
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 18254638
(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 56639634
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 91151209
2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18218199
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253692
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18254743
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18257435
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 22702814
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22652235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 71375236) is (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is XDSXHHOXOGYFNZ-HIZVLOETSA-N. The full InChI is InChI=1S/C26H39N7O9S3/c1-12(30-23(38)16(27)9-43)21(36)28-8-20(35)29-13(2)22(37)32-18(10-44)25(40)33-19(11-45)24(39)31-17(26(41)42)7-14-3-5-15(34)6-4-14/h3-6,12-13,16-19,34,43-45H,7-11,27H2,1-2H3,(H,28,36)(H,29,35)(H,30,38)(H,31,39)(H,32,37)(H,33,40)(H,41,42)/t12-,13-,16-,17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 689.84 g/mol, XLogP of -3.28, 18 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 71375236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).