(4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid

C22H31N5O7 — CID 178064914

IUPAC(4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid
SMILESC[C@H](CCC(=O)O)C(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIInChI=1S/C22H31N5O7/c1-14(7-8-21(32)33)17(28)11-24-19(30)12-26-22(34)16(9-15-5-3-2-4-6-15)27-20(31)13-25-18(29)10-23/h2-6,14,16H,7-13,23H2,1H3,(H,24,30)(H,25,29)(H,26,34)(H,27,31)(H,32,33)/t14-,16+/m1/s1
InChIKeyOTJACVBXPIWWAF-ZBFHGGJFSA-N
MW477.52 g/mol
LogP-1.91
Rot. Bonds15

About (4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid

(4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid (PubChem CID 178064914) has the molecular formula C22H31N5O7 and a molecular weight of 477.52 g/mol. Its IUPAC name is (4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid.

Molecular Properties

Compound Name(4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid
PubChem CID178064914
Molecular FormulaC22H31N5O7
Molecular Weight477.52 g/mol
Exact Mass477.22
IUPAC Name(4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid
SMILESC[C@H](CCC(=O)O)C(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIInChI=1S/C22H31N5O7/c1-14(7-8-21(32)33)17(28)11-24-19(30)12-26-22(34)16(9-15-5-3-2-4-6-15)27-20(31)13-25-18(29)10-23/h2-6,14,16H,7-13,23H2,1H3,(H,24,30)(H,25,29)(H,26,34)(H,27,31)(H,32,33)/t14-,16+/m1/s1
InChIKeyOTJACVBXPIWWAF-ZBFHGGJFSA-N
XLogP-1.91
TPSA196.79 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 5-1.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18490001
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18489964
(4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 171850442
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
(4R)-6-[[2-[[(2S)-2-[[3-(9H-fluoren-9-yl)-2-oxo-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid
CID 178064907
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
4-[(2-aminoacetyl)amino]-5-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18486991
(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175957607
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18487764
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11513602

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid?
The IUPAC name of (4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid (CID 178064914) is (4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid.
What is the SMILES notation for (4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid?
The canonical SMILES for (4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid is C[C@H](CCC(=O)O)C(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN.
What is the InChIKey of (4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid?
The InChIKey is OTJACVBXPIWWAF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H31N5O7/c1-14(7-8-21(32)33)17(28)11-24-19(30)12-26-22(34)16(9-15-5-3-2-4-6-15)27-20(31)13-25-18(29)10-23/h2-6,14,16H,7-13,23H2,1H3,(H,24,30)(H,25,29)(H,26,34)(H,27,31)(H,32,33)/t14-,16+/m1/s1.
What are the key properties of (4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid?
(4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid has a molecular weight of 477.52 g/mol, XLogP of -1.91, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-5-oxohexanoic acid is sourced from PubChem (CID 178064914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).