4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C28H34N4O7 — CID 22698072

IUPAC4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H34N4O7/c29-20(13-14-24(33)34)25(35)30-21(16-18-8-3-1-4-9-18)27(37)32-15-7-12-23(32)26(36)31-22(28(38)39)17-19-10-5-2-6-11-19/h1-6,8-11,20-23H,7,12-17,29H2,(H,30,35)(H,31,36)(H,33,34)(H,38,39)
InChIKeyFTQUCTAVEZUPGX-UHFFFAOYSA-N
MW538.60 g/mol
LogP0.71
Rot. Bonds13

About 4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22698072) has the molecular formula C28H34N4O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22698072
Molecular FormulaC28H34N4O7
Molecular Weight538.60 g/mol
Exact Mass538.24
IUPAC Name4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H34N4O7/c29-20(13-14-24(33)34)25(35)30-21(16-18-8-3-1-4-9-18)27(37)32-15-7-12-23(32)26(36)31-22(28(38)39)17-19-10-5-2-6-11-19/h1-6,8-11,20-23H,7,12-17,29H2,(H,30,35)(H,31,36)(H,33,34)(H,38,39)
InChIKeyFTQUCTAVEZUPGX-UHFFFAOYSA-N
XLogP0.71
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698077
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18259957
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18482237
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18312530
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263945
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18264321
4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698409
(4S)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175727532
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18293704

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 22698072) is 4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FTQUCTAVEZUPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O7/c29-20(13-14-24(33)34)25(35)30-21(16-18-8-3-1-4-9-18)27(37)32-15-7-12-23(32)26(36)31-22(28(38)39)17-19-10-5-2-6-11-19/h1-6,8-11,20-23H,7,12-17,29H2,(H,30,35)(H,31,36)(H,33,34)(H,38,39).
What are the key properties of 4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 538.60 g/mol, XLogP of 0.71, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22698072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).