(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide

C13H19N7O2 — CID 58213399

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C13H19N7O2/c1-15-11(3-9-5-17-7-19-9)13(22)20-10(12(14)21)2-8-4-16-6-18-8/h4-7,10-11,15H,2-3H2,1H3,(H2,14,21)(H,16,18)(H,17,19)(H,20,22)/t10-,11-/m0/s1
InChIKeyCGCOMBOWNHUGLT-QWRGUYRKSA-N
MW305.34 g/mol
LogP-1.52
Rot. Bonds8

About (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide (PubChem CID 58213399) has the molecular formula C13H19N7O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
PubChem CID58213399
Molecular FormulaC13H19N7O2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C13H19N7O2/c1-15-11(3-9-5-17-7-19-9)13(22)20-10(12(14)21)2-8-4-16-6-18-8/h4-7,10-11,15H,2-3H2,1H3,(H2,14,21)(H,16,18)(H,17,19)(H,20,22)/t10-,11-/m0/s1
InChIKeyCGCOMBOWNHUGLT-QWRGUYRKSA-N
XLogP-1.52
TPSA141.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide
CID 54561948
(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide
CID 58731498
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide
CID 15294285
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 21056271
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide (CID 58213399) is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide is CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide?
The InChIKey is CGCOMBOWNHUGLT-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19N7O2/c1-15-11(3-9-5-17-7-19-9)13(22)20-10(12(14)21)2-8-4-16-6-18-8/h4-7,10-11,15H,2-3H2,1H3,(H2,14,21)(H,16,18)(H,17,19)(H,20,22)/t10-,11-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide?
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide has a molecular weight of 305.34 g/mol, XLogP of -1.52, 8 rotatable bonds, 5 hydrogen bond donors, and 5 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-(methylamino)propanoyl]amino]propanamide is sourced from PubChem (CID 58213399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).