1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C22H28N6O5 — CID 18495699

IUPAC1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H28N6O5/c23-16(10-15-11-24-13-26-15)20(30)25-12-19(29)27-17(9-14-5-2-1-3-6-14)21(31)28-8-4-7-18(28)22(32)33/h1-3,5-6,11,13,16-18H,4,7-10,12,23H2,(H,24,26)(H,25,30)(H,27,29)(H,32,33)
InChIKeySXWLYOYKMIYLFC-UHFFFAOYSA-N
MW456.50 g/mol
LogP-0.80
Rot. Bonds10

About 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18495699) has the molecular formula C22H28N6O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18495699
Molecular FormulaC22H28N6O5
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H28N6O5/c23-16(10-15-11-24-13-26-15)20(30)25-12-19(29)27-17(9-14-5-2-1-3-6-14)21(31)28-8-4-7-18(28)22(32)33/h1-3,5-6,11,13,16-18H,4,7-10,12,23H2,(H,24,26)(H,25,30)(H,27,29)(H,32,33)
InChIKeySXWLYOYKMIYLFC-UHFFFAOYSA-N
XLogP-0.80
TPSA170.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18495599
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18496098
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18259847
(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 16741068
(2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742280
1-[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18496118
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18493903
1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18221268
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 50902642
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19953476
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495693
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657551

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18495699) is 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SXWLYOYKMIYLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O5/c23-16(10-15-11-24-13-26-15)20(30)25-12-19(29)27-17(9-14-5-2-1-3-6-14)21(31)28-8-4-7-18(28)22(32)33/h1-3,5-6,11,13,16-18H,4,7-10,12,23H2,(H,24,26)(H,25,30)(H,27,29)(H,32,33).
What are the key properties of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of -0.80, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18495699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).