(4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C24H35N5O9 — CID 175780245

IUPAC(4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H35N5O9/c1-13(30)19(21(35)27-16(22(36)37)11-14-7-5-4-6-8-14)29-17(31)12-26-20(34)15(9-10-18(32)33)28-23(38)24(2,3)25/h4-8,13,15-16,19,30H,9-12,25H2,1-3H3,(H,26,34)(H,27,35)(H,28,38)(H,29,31)(H,32,33)(H,36,37)/t13-,15+,16+,19+/m1/s1
InChIKeyCCSIPEXUTVLCLJ-UEABVUSTSA-N
MW537.57 g/mol
LogP-2.13
Rot. Bonds15

About (4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 175780245) has the molecular formula C24H35N5O9 and a molecular weight of 537.57 g/mol. Its IUPAC name is (4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID175780245
Molecular FormulaC24H35N5O9
Molecular Weight537.57 g/mol
Exact Mass537.24
IUPAC Name(4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H35N5O9/c1-13(30)19(21(35)27-16(22(36)37)11-14-7-5-4-6-8-14)29-17(31)12-26-20(34)15(9-10-18(32)33)28-23(38)24(2,3)25/h4-8,13,15-16,19,30H,9-12,25H2,1-3H3,(H,26,34)(H,27,35)(H,28,38)(H,29,31)(H,32,33)(H,36,37)/t13-,15+,16+,19+/m1/s1
InChIKeyCCSIPEXUTVLCLJ-UEABVUSTSA-N
XLogP-2.13
TPSA237.25 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 5-2.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18235690
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18748225
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654406
(4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(2S,3R)-1-[[1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175824797
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22698104
(4S)-5-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 101389364
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19941768
4-amino-5-[[5-amino-1-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264989
(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 102517068
(4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175824837
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 19952155

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 175780245) is (4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is CCSIPEXUTVLCLJ-UEABVUSTSA-N. The full InChI is InChI=1S/C24H35N5O9/c1-13(30)19(21(35)27-16(22(36)37)11-14-7-5-4-6-8-14)29-17(31)12-26-20(34)15(9-10-18(32)33)28-23(38)24(2,3)25/h4-8,13,15-16,19,30H,9-12,25H2,1-3H3,(H,26,34)(H,27,35)(H,28,38)(H,29,31)(H,32,33)(H,36,37)/t13-,15+,16+,19+/m1/s1.
What are the key properties of (4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
(4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 537.57 g/mol, XLogP of -2.13, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-amino-2-methylpropanoyl)amino]-5-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175780245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).