(3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C24H32N6O11 — CID 10210353

IUPAC(3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C24H32N6O11/c1-12(24(40)41)28-23(39)15(7-13-5-3-2-4-6-13)29-18(32)11-27-22(38)16(9-20(35)36)30-17(31)10-26-21(37)14(25)8-19(33)34/h2-6,12,14-16H,7-11,25H2,1H3,(H,26,37)(H,27,38)(H,28,39)(H,29,32)(H,30,31)(H,33,34)(H,35,36)(H,40,41)/t12-,14-,15-,16-/m0/s1
InChIKeyTXSMNOXVNNQOAZ-TUUVXOQKSA-N
MW580.55 g/mol
LogP-3.70
Rot. Bonds17

About (3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 10210353) has the molecular formula C24H32N6O11 and a molecular weight of 580.55 g/mol. Its IUPAC name is (3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID10210353
Molecular FormulaC24H32N6O11
Molecular Weight580.55 g/mol
Exact Mass580.21
IUPAC Name(3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C24H32N6O11/c1-12(24(40)41)28-23(39)15(7-13-5-3-2-4-6-13)29-18(32)11-27-22(38)16(9-20(35)36)30-17(31)10-26-21(37)14(25)8-19(33)34/h2-6,12,14-16H,7-11,25H2,1H3,(H,26,37)(H,27,38)(H,28,39)(H,29,32)(H,30,31)(H,33,34)(H,35,36)(H,40,41)/t12-,14-,15-,16-/m0/s1
InChIKeyTXSMNOXVNNQOAZ-TUUVXOQKSA-N
XLogP-3.70
TPSA283.42 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 5-3.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251830
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18299598
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249311
4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697921
3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249351
2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane
CID 171340974
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22705485
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10191617
3-amino-4-[[1-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253748
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22655150
(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
3-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18237804

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 10210353) is (3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is TXSMNOXVNNQOAZ-TUUVXOQKSA-N. The full InChI is InChI=1S/C24H32N6O11/c1-12(24(40)41)28-23(39)15(7-13-5-3-2-4-6-13)29-18(32)11-27-22(38)16(9-20(35)36)30-17(31)10-26-21(37)14(25)8-19(33)34/h2-6,12,14-16H,7-11,25H2,1H3,(H,26,37)(H,27,38)(H,28,39)(H,29,32)(H,30,31)(H,33,34)(H,35,36)(H,40,41)/t12-,14-,15-,16-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 580.55 g/mol, XLogP of -3.70, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10210353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).