(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide

C19H27N5O2 — CID 119703884

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
SMILESCC(C)NC(=O)CCNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C19H27N5O2/c1-14(2)23-18(25)8-9-21-19(26)17(20)10-16-12-24(13-22-16)11-15-6-4-3-5-7-15/h3-7,12-14,17H,8-11,20H2,1-2H3,(H,21,26)(H,23,25)/t17-/m0/s1
InChIKeyQDBFSUJFVDCTEY-KRWDZBQOSA-N
MW357.46 g/mol
LogP0.83
Rot. Bonds9

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide (PubChem CID 119703884) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
PubChem CID119703884
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
SMILESCC(C)NC(=O)CCNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C19H27N5O2/c1-14(2)23-18(25)8-9-21-19(26)17(20)10-16-12-24(13-22-16)11-15-6-4-3-5-7-15/h3-7,12-14,17H,8-11,20H2,1-2H3,(H,21,26)(H,23,25)/t17-/m0/s1
InChIKeyQDBFSUJFVDCTEY-KRWDZBQOSA-N
XLogP0.83
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 119836676
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
CID 119689840
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
CID 119725748
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
CID 119672782
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride
CID 119687948
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 119691524
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-4,4-dimethylpentyl)propanamide;dihydrochloride
CID 119793086
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 119718202
methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate
CID 119789404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide (CID 119703884) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide is CC(C)NC(=O)CCNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide?
The InChIKey is QDBFSUJFVDCTEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-14(2)23-18(25)8-9-21-19(26)17(20)10-16-12-24(13-22-16)11-15-6-4-3-5-7-15/h3-7,12-14,17H,8-11,20H2,1-2H3,(H,21,26)(H,23,25)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide has a molecular weight of 357.46 g/mol, XLogP of 0.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide is sourced from PubChem (CID 119703884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).