2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid

C16H24N6O5 — CID 18498222

IUPAC2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C16H24N6O5/c1-9(14(25)19-7-13(23)24)21-15(26)12-3-2-4-22(12)16(27)11(17)5-10-6-18-8-20-10/h6,8-9,11-12H,2-5,7,17H2,1H3,(H,18,20)(H,19,25)(H,21,26)(H,23,24)
InChIKeySWNHLKNQIQYKIC-UHFFFAOYSA-N
MW380.41 g/mol
LogP-2.02
Rot. Bonds8

About 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid

2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid (PubChem CID 18498222) has the molecular formula C16H24N6O5 and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid
PubChem CID18498222
Molecular FormulaC16H24N6O5
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C16H24N6O5/c1-9(14(25)19-7-13(23)24)21-15(26)12-3-2-4-22(12)16(27)11(17)5-10-6-18-8-20-10/h6,8-9,11-12H,2-5,7,17H2,1H3,(H,18,20)(H,19,25)(H,21,26)(H,23,24)
InChIKeySWNHLKNQIQYKIC-UHFFFAOYSA-N
XLogP-2.02
TPSA170.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 5-2.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18498223
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 159191538
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18498301
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18496104
2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18498232
2-[[5-amino-2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18498334
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18498362
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18494906
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 19758791
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 175723686
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18498383
2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18307857

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid (CID 18498222) is 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid is CC(NC(=O)C1CCCN1C(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid?
The InChIKey is SWNHLKNQIQYKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O5/c1-9(14(25)19-7-13(23)24)21-15(26)12-3-2-4-22(12)16(27)11(17)5-10-6-18-8-20-10/h6,8-9,11-12H,2-5,7,17H2,1H3,(H,18,20)(H,19,25)(H,21,26)(H,23,24).
What are the key properties of 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid?
2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid has a molecular weight of 380.41 g/mol, XLogP of -2.02, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 18498222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).