(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid

C28H37N5O7 — CID 156533791

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C
InChIInChI=1S/C28H37N5O7/c1-15(2)24(31-17(4)34)28(40)33-22(14-19-10-7-9-18-8-5-6-11-20(18)19)27(39)30-16(3)26(38)32-21(25(29)37)12-13-23(35)36/h5-11,15-16,21-22,24H,12-14H2,1-4H3,(H2,29,37)(H,30,39)(H,31,34)(H,32,38)(H,33,40)(H,35,36)/t16-,21-,22-,24-/m0/s1
InChIKeyYHSLZTHOJNGFHY-HCNFCUEQSA-N
MW555.63 g/mol
LogP0.37
Rot. Bonds14

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 156533791) has the molecular formula C28H37N5O7 and a molecular weight of 555.63 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID156533791
Molecular FormulaC28H37N5O7
Molecular Weight555.63 g/mol
Exact Mass555.27
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C
InChIInChI=1S/C28H37N5O7/c1-15(2)24(31-17(4)34)28(40)33-22(14-19-10-7-9-18-8-5-6-11-20(18)19)27(39)30-16(3)26(38)32-21(25(29)37)12-13-23(35)36/h5-11,15-16,21-22,24H,12-14H2,1-4H3,(H2,29,37)(H,30,39)(H,31,34)(H,32,38)(H,33,40)(H,35,36)/t16-,21-,22-,24-/m0/s1
InChIKeyYHSLZTHOJNGFHY-HCNFCUEQSA-N
XLogP0.37
TPSA196.79 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 102041697
(4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid
CID 155121975
4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 54385817
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate
CID 14211515
(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
CID 11094132
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 134825012
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
CID 19949626
5-[[1-[[1-[[1-[[(2R)-1-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 21141627
4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene
CID 70102318
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 90654991
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 90655018
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 11331970

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid (CID 156533791) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is YHSLZTHOJNGFHY-HCNFCUEQSA-N. The full InChI is InChI=1S/C28H37N5O7/c1-15(2)24(31-17(4)34)28(40)33-22(14-19-10-7-9-18-8-5-6-11-20(18)19)27(39)30-16(3)26(38)32-21(25(29)37)12-13-23(35)36/h5-11,15-16,21-22,24H,12-14H2,1-4H3,(H2,29,37)(H,30,39)(H,31,34)(H,32,38)(H,33,40)(H,35,36)/t16-,21-,22-,24-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 555.63 g/mol, XLogP of 0.37, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 156533791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).