methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate

C19H32N4O5 — CID 11567431

IUPACmethyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate
SMILESCCCC(NC(=O)C(O)C(C)C)C(=O)Nc1cn(C(C)(C)CC(=O)OC)cn1
InChIInChI=1S/C19H32N4O5/c1-7-8-13(21-18(27)16(25)12(2)3)17(26)22-14-10-23(11-20-14)19(4,5)9-15(24)28-6/h10-13,16,25H,7-9H2,1-6H3,(H,21,27)(H,22,26)
InChIKeyYXEIUVIQBMQNOT-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.42
Rot. Bonds10

About methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate

methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate (PubChem CID 11567431) has the molecular formula C19H32N4O5 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate
PubChem CID11567431
Molecular FormulaC19H32N4O5
Molecular Weight396.49 g/mol
Exact Mass396.24
IUPAC Namemethyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate
SMILESCCCC(NC(=O)C(O)C(C)C)C(=O)Nc1cn(C(C)(C)CC(=O)OC)cn1
InChIInChI=1S/C19H32N4O5/c1-7-8-13(21-18(27)16(25)12(2)3)17(26)22-14-10-23(11-20-14)19(4,5)9-15(24)28-6/h10-13,16,25H,7-9H2,1-6H3,(H,21,27)(H,22,26)
InChIKeyYXEIUVIQBMQNOT-UHFFFAOYSA-N
XLogP1.42
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate?
The IUPAC name of methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate (CID 11567431) is methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate?
The canonical SMILES for methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate is CCCC(NC(=O)C(O)C(C)C)C(=O)Nc1cn(C(C)(C)CC(=O)OC)cn1.
What is the InChIKey of methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate?
The InChIKey is YXEIUVIQBMQNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O5/c1-7-8-13(21-18(27)16(25)12(2)3)17(26)22-14-10-23(11-20-14)19(4,5)9-15(24)28-6/h10-13,16,25H,7-9H2,1-6H3,(H,21,27)(H,22,26).
What are the key properties of methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate?
methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate has a molecular weight of 396.49 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[(2-hydroxy-3-methylbutanoyl)amino]pentanoylamino]imidazol-1-yl]-3-methylbutanoate is sourced from PubChem (CID 11567431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).