(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C29H38N6O8 — CID 52920970

IUPAC(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C29H38N6O8/c1-16(2)25(26(31)40)35-23(37)15-32-28(42)21(13-17-6-4-3-5-7-17)34-29(43)22(14-24(38)39)33-27(41)20(30)12-18-8-10-19(36)11-9-18/h3-11,16,20-22,25,36H,12-15,30H2,1-2H3,(H2,31,40)(H,32,42)(H,33,41)(H,34,43)(H,35,37)(H,38,39)/t20-,21-,22-,25-/m0/s1
InChIKeyCHEHPKWVKPYRAU-UEOMBKFZSA-N
MW598.66 g/mol
LogP-1.31
Rot. Bonds16

About (3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 52920970) has the molecular formula C29H38N6O8 and a molecular weight of 598.66 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID52920970
Molecular FormulaC29H38N6O8
Molecular Weight598.66 g/mol
Exact Mass598.28
IUPAC Name(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C29H38N6O8/c1-16(2)25(26(31)40)35-23(37)15-32-28(42)21(13-17-6-4-3-5-7-17)34-29(43)22(14-24(38)39)33-27(41)20(30)12-18-8-10-19(36)11-9-18/h3-11,16,20-22,25,36H,12-15,30H2,1-2H3,(H2,31,40)(H,32,42)(H,33,41)(H,34,43)(H,35,37)(H,38,39)/t20-,21-,22-,25-/m0/s1
InChIKeyCHEHPKWVKPYRAU-UEOMBKFZSA-N
XLogP-1.31
TPSA243.04 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 5-1.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 54361189
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 5487548
(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 14840438
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 11549446
(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 52920853
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19951354
acetic acid;(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 73354737
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 19951363
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18223403
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71330057
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371
(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 10124342

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 52920970) is (3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CHEHPKWVKPYRAU-UEOMBKFZSA-N. The full InChI is InChI=1S/C29H38N6O8/c1-16(2)25(26(31)40)35-23(37)15-32-28(42)21(13-17-6-4-3-5-7-17)34-29(43)22(14-24(38)39)33-27(41)20(30)12-18-8-10-19(36)11-9-18/h3-11,16,20-22,25,36H,12-15,30H2,1-2H3,(H2,31,40)(H,32,42)(H,33,41)(H,34,43)(H,35,37)(H,38,39)/t20-,21-,22-,25-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 598.66 g/mol, XLogP of -1.31, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 52920970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).