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

C17H23N7O4 — CID 102094819

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H23N7O4/c25-15(12-2-1-3-20-12)23-13(4-10-6-18-8-21-10)16(26)24-14(17(27)28)5-11-7-19-9-22-11/h6-9,12-14,20H,1-5H2,(H,18,21)(H,19,22)(H,23,25)(H,24,26)(H,27,28)/t12-,13-,14-/m0/s1
InChIKeyJUJGNDZIKKQMDJ-IHRRRGAJSA-N
MW389.42 g/mol
LogP-1.28
Rot. Bonds9

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

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid (PubChem CID 102094819) has the molecular formula C17H23N7O4 and a molecular weight of 389.42 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
PubChem CID102094819
Molecular FormulaC17H23N7O4
Molecular Weight389.42 g/mol
Exact Mass389.18
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H23N7O4/c25-15(12-2-1-3-20-12)23-13(4-10-6-18-8-21-10)16(26)24-14(17(27)28)5-11-7-19-9-22-11/h6-9,12-14,20H,1-5H2,(H,18,21)(H,19,22)(H,23,25)(H,24,26)(H,27,28)/t12-,13-,14-/m0/s1
InChIKeyJUJGNDZIKKQMDJ-IHRRRGAJSA-N
XLogP-1.28
TPSA164.89 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid
CID 18223502
3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223661
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
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122581370
bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate);manganese(2+)
CID 69104695
copper bis((2S)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoate)
CID 67545899
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71555665
(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 174398686
tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate
CID 131711841
(2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 71422927
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (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) is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is JUJGNDZIKKQMDJ-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H23N7O4/c25-15(12-2-1-3-20-12)23-13(4-10-6-18-8-21-10)16(26)24-14(17(27)28)5-11-7-19-9-22-11/h6-9,12-14,20H,1-5H2,(H,18,21)(H,19,22)(H,23,25)(H,24,26)(H,27,28)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 389.42 g/mol, XLogP of -1.28, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 102094819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).