(2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid

C24H33N5O4 — CID 10115187

IUPAC(2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCN(CCCc2cnc[nH]2)C(=O)[C@@H]1Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H33N5O4/c1-17(2)13-20(23(31)32)27-24(33)29-12-11-28(10-6-9-19-15-25-16-26-19)22(30)21(29)14-18-7-4-3-5-8-18/h3-5,7-8,15-17,20-21H,6,9-14H2,1-2H3,(H,25,26)(H,27,33)(H,31,32)/t20-,21-/m0/s1
InChIKeyACPFLUDFIMGHQL-SFTDATJTSA-N
MW455.56 g/mol
LogP2.31
Rot. Bonds10

About (2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 10115187) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid
PubChem CID10115187
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name(2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCN(CCCc2cnc[nH]2)C(=O)[C@@H]1Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H33N5O4/c1-17(2)13-20(23(31)32)27-24(33)29-12-11-28(10-6-9-19-15-25-16-26-19)22(30)21(29)14-18-7-4-3-5-8-18/h3-5,7-8,15-17,20-21H,6,9-14H2,1-2H3,(H,25,26)(H,27,33)(H,31,32)/t20-,21-/m0/s1
InChIKeyACPFLUDFIMGHQL-SFTDATJTSA-N
XLogP2.31
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid
CID 11496285
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
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
CID 18653470
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18488848
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18496776
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 71361890
2-[[2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22906219
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236811
2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61209208
(2R)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 104895259
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18257945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid (CID 10115187) is (2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N1CCN(CCCc2cnc[nH]2)C(=O)[C@@H]1Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is ACPFLUDFIMGHQL-SFTDATJTSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-17(2)13-20(23(31)32)27-24(33)29-12-11-28(10-6-9-19-15-25-16-26-19)22(30)21(29)14-18-7-4-3-5-8-18/h3-5,7-8,15-17,20-21H,6,9-14H2,1-2H3,(H,25,26)(H,27,33)(H,31,32)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 455.56 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10115187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).