3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid

C20H25N5O4 — CID 18223661

IUPAC3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1
InChIInChI=1S/C20H25N5O4/c26-18(15-7-4-8-22-15)24-16(9-13-5-2-1-3-6-13)19(27)25-17(20(28)29)10-14-11-21-12-23-14/h1-3,5-6,11-12,15-17,22H,4,7-10H2,(H,21,23)(H,24,26)(H,25,27)(H,28,29)
InChIKeyGNADVDLLGVSXLS-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.00
Rot. Bonds9

About 3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid (PubChem CID 18223661) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
PubChem CID18223661
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1
InChIInChI=1S/C20H25N5O4/c26-18(15-7-4-8-22-15)24-16(9-13-5-2-1-3-6-13)19(27)25-17(20(28)29)10-14-11-21-12-23-14/h1-3,5-6,11-12,15-17,22H,4,7-10H2,(H,21,23)(H,24,26)(H,25,27)(H,28,29)
InChIKeyGNADVDLLGVSXLS-UHFFFAOYSA-N
XLogP0.00
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 102094819
3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid
CID 18223502
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175946508
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 11714976
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223715
6-amino-2-[[3-(1H-imidazol-5-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]hexanoic acid;copper
CID 67545897
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122581370
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 22214750
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid (CID 18223661) is 3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid is O=C(O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is GNADVDLLGVSXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c26-18(15-7-4-8-22-15)24-16(9-13-5-2-1-3-6-13)19(27)25-17(20(28)29)10-14-11-21-12-23-14/h1-3,5-6,11-12,15-17,22H,4,7-10H2,(H,21,23)(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 399.45 g/mol, XLogP of 0.00, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18223661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).