2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid

C21H26N6O4 — CID 67423229

IUPAC2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
SMILESCc1noc([C@H](Cc2cnc[nH]2)NC(=O)CN(CCCc2ccccc2)CC(=O)O)n1
InChIInChI=1S/C21H26N6O4/c1-15-24-21(31-26-15)18(10-17-11-22-14-23-17)25-19(28)12-27(13-20(29)30)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,11,14,18H,5,8-10,12-13H2,1H3,(H,22,23)(H,25,28)(H,29,30)/t18-/m0/s1
InChIKeyZLBNWYMGLVHXIE-SFHVURJKSA-N
MW426.48 g/mol
LogP1.52
Rot. Bonds12

About 2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid

2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid (PubChem CID 67423229) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
PubChem CID67423229
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
SMILESCc1noc([C@H](Cc2cnc[nH]2)NC(=O)CN(CCCc2ccccc2)CC(=O)O)n1
InChIInChI=1S/C21H26N6O4/c1-15-24-21(31-26-15)18(10-17-11-22-14-23-17)25-19(28)12-27(13-20(29)30)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,11,14,18H,5,8-10,12-13H2,1H3,(H,22,23)(H,25,28)(H,29,30)/t18-/m0/s1
InChIKeyZLBNWYMGLVHXIE-SFHVURJKSA-N
XLogP1.52
TPSA137.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
The IUPAC name of 2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid (CID 67423229) is 2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid is Cc1noc([C@H](Cc2cnc[nH]2)NC(=O)CN(CCCc2ccccc2)CC(=O)O)n1.
What is the InChIKey of 2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
The InChIKey is ZLBNWYMGLVHXIE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-15-24-21(31-26-15)18(10-17-11-22-14-23-17)25-19(28)12-27(13-20(29)30)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,11,14,18H,5,8-10,12-13H2,1H3,(H,22,23)(H,25,28)(H,29,30)/t18-/m0/s1.
What are the key properties of 2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid has a molecular weight of 426.48 g/mol, XLogP of 1.52, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid is sourced from PubChem (CID 67423229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).