(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

C33H46N6O8 — CID 52920853

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O
InChIInChI=1S/C33H46N6O8/c1-18(2)14-24(29(35)43)36-33(47)28(19(3)4)39-32(46)25(16-20-8-6-5-7-9-20)38-31(45)26(17-27(41)42)37-30(44)23(34)15-21-10-12-22(40)13-11-21/h5-13,18-19,23-26,28,40H,14-17,34H2,1-4H3,(H2,35,43)(H,36,47)(H,37,44)(H,38,45)(H,39,46)(H,41,42)/t23-,24-,25-,26-,28-/m0/s1
InChIKeyVNNNPJQZZLCKBG-MGAMHGSISA-N
MW654.77 g/mol
LogP0.11
Rot. Bonds18

About (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

(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 (PubChem CID 52920853) has the molecular formula C33H46N6O8 and a molecular weight of 654.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID52920853
Molecular FormulaC33H46N6O8
Molecular Weight654.77 g/mol
Exact Mass654.34
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O
InChIInChI=1S/C33H46N6O8/c1-18(2)14-24(29(35)43)36-33(47)28(19(3)4)39-32(46)25(16-20-8-6-5-7-9-20)38-31(45)26(17-27(41)42)37-30(44)23(34)15-21-10-12-22(40)13-11-21/h5-13,18-19,23-26,28,40H,14-17,34H2,1-4H3,(H2,35,43)(H,36,47)(H,37,44)(H,38,45)(H,39,46)(H,41,42)/t23-,24-,25-,26-,28-/m0/s1
InChIKeyVNNNPJQZZLCKBG-MGAMHGSISA-N
XLogP0.11
TPSA243.04 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 50.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 74983348
(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
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 175961371
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71348774
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10129771
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 56832703
(3S)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 15168191
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 169494122
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 10507262
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254364
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O.
What is the InChIKey of (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?
The InChIKey is VNNNPJQZZLCKBG-MGAMHGSISA-N. The full InChI is InChI=1S/C33H46N6O8/c1-18(2)14-24(29(35)43)36-33(47)28(19(3)4)39-32(46)25(16-20-8-6-5-7-9-20)38-31(45)26(17-27(41)42)37-30(44)23(34)15-21-10-12-22(40)13-11-21/h5-13,18-19,23-26,28,40H,14-17,34H2,1-4H3,(H2,35,43)(H,36,47)(H,37,44)(H,38,45)(H,39,46)(H,41,42)/t23-,24-,25-,26-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 654.77 g/mol, XLogP of 0.11, 18 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-[[(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 is sourced from PubChem (CID 52920853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).