(2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride

C12H24Cl2N4O2 — CID 154918160

IUPAC(2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)N(CCO)Cc1ncc[nH]1.Cl.Cl
InChIInChI=1S/C12H22N4O2.2ClH/c1-3-9(2)11(13)12(18)16(6-7-17)8-10-14-4-5-15-10;;/h4-5,9,11,17H,3,6-8,13H2,1-2H3,(H,14,15);2*1H/t9-,11-;;/m0../s1
InChIKeyNZJBOIZRCKOFMP-NZHTYBOASA-N
MW327.26 g/mol
LogP0.95
Rot. Bonds7

About (2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride

(2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride (PubChem CID 154918160) has the molecular formula C12H24Cl2N4O2 and a molecular weight of 327.26 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride
PubChem CID154918160
Molecular FormulaC12H24Cl2N4O2
Molecular Weight327.26 g/mol
Exact Mass326.13
IUPAC Name(2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)N(CCO)Cc1ncc[nH]1.Cl.Cl
InChIInChI=1S/C12H22N4O2.2ClH/c1-3-9(2)11(13)12(18)16(6-7-17)8-10-14-4-5-15-10;;/h4-5,9,11,17H,3,6-8,13H2,1-2H3,(H,14,15);2*1H/t9-,11-;;/m0../s1
InChIKeyNZJBOIZRCKOFMP-NZHTYBOASA-N
XLogP0.95
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride
CID 154916259
(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-(methylamino)propanamide
CID 137344532
(2S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methyl-2-(methylamino)pentanamide
CID 137339926
(2S,3S)-2-amino-N-benzyl-N-(2-hydroxyethyl)-3-methylpentanamide
CID 61164685
2-[cyclohexyl(methyl)amino]-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)propanamide
CID 135115094
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64517492
(2S)-2-amino-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-methylpentanamide
CID 104861622
2-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbutanamide
CID 64510546
N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpropanamide
CID 63929546
2-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64512267
N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methylcyclohexane-1-carboxamide
CID 135112882
(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64518696

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride?
The IUPAC name of (2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride (CID 154918160) is (2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride.
What is the SMILES notation for (2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride?
The canonical SMILES for (2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride is CC[C@H](C)[C@H](N)C(=O)N(CCO)Cc1ncc[nH]1.Cl.Cl.
What is the InChIKey of (2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride?
The InChIKey is NZJBOIZRCKOFMP-NZHTYBOASA-N. The full InChI is InChI=1S/C12H22N4O2.2ClH/c1-3-9(2)11(13)12(18)16(6-7-17)8-10-14-4-5-15-10;;/h4-5,9,11,17H,3,6-8,13H2,1-2H3,(H,14,15);2*1H/t9-,11-;;/m0../s1.
What are the key properties of (2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride?
(2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride has a molecular weight of 327.26 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methylpentanamide;dihydrochloride is sourced from PubChem (CID 154918160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).