(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride

C19H29Cl2N5O2 — CID 119726698

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride
SMILESCCNC(=O)CN(CC)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl
InChIInChI=1S/C19H27N5O2.2ClH/c1-3-21-18(25)13-24(4-2)19(26)17(20)10-16-12-23(14-22-16)11-15-8-6-5-7-9-15;;/h5-9,12,14,17H,3-4,10-11,13,20H2,1-2H3,(H,21,25);2*1H/t17-;;/m0../s1
InChIKeyVADMKGVSGLSVND-RMRYJAPISA-N
MW430.38 g/mol
LogP1.63
Rot. Bonds9

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride (PubChem CID 119726698) has the molecular formula C19H29Cl2N5O2 and a molecular weight of 430.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride
PubChem CID119726698
Molecular FormulaC19H29Cl2N5O2
Molecular Weight430.38 g/mol
Exact Mass429.17
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride
SMILESCCNC(=O)CN(CC)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl
InChIInChI=1S/C19H27N5O2.2ClH/c1-3-21-18(25)13-24(4-2)19(26)17(20)10-16-12-23(14-22-16)11-15-8-6-5-7-9-15;;/h5-9,12,14,17H,3-4,10-11,13,20H2,1-2H3,(H,21,25);2*1H/t17-;;/m0../s1
InChIKeyVADMKGVSGLSVND-RMRYJAPISA-N
XLogP1.63
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride (CID 119726698) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride is CCNC(=O)CN(CC)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride?
The InChIKey is VADMKGVSGLSVND-RMRYJAPISA-N. The full InChI is InChI=1S/C19H27N5O2.2ClH/c1-3-21-18(25)13-24(4-2)19(26)17(20)10-16-12-23(14-22-16)11-15-8-6-5-7-9-15;;/h5-9,12,14,17H,3-4,10-11,13,20H2,1-2H3,(H,21,25);2*1H/t17-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride has a molecular weight of 430.38 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 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-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride is sourced from PubChem (CID 119726698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).