(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

C21H27N5O5 — CID 121483784

IUPAC(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)/t16?,17-/m0/s1
InChIKeyAAXWBCKQYLBQKY-DJNXLDHESA-N
MW429.48 g/mol
LogP0.48
Rot. Bonds11

About (2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 121483784) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID121483784
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)/t16?,17-/m0/s1
InChIKeyAAXWBCKQYLBQKY-DJNXLDHESA-N
XLogP0.48
TPSA153.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 569657
(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 175867528
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 134826265
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18235965
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18488848
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 15296040
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22705772
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18497987
2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18487896
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18486505
(4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11578344
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101040131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid (CID 121483784) is (2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is AAXWBCKQYLBQKY-DJNXLDHESA-N. The full InChI is InChI=1S/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)/t16?,17-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 429.48 g/mol, XLogP of 0.48, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 121483784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).