ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate

C29H52N4O4 — CID 174225790

IUPACethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(=O)OCC)C(C)C
InChIInChI=1S/C29H52N4O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)32-25(20-24-21-30-22-31-24)28(35)33-27(23(3)4)29(36)37-6-2/h21-23,25,27H,5-20H2,1-4H3,(H,30,31)(H,32,34)(H,33,35)/t25-,27+/m0/s1
InChIKeyMEOAQGOLSKZULQ-AHKZPQOWSA-N
MW520.76 g/mol
LogP5.62
Rot. Bonds22

About ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate

ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate (PubChem CID 174225790) has the molecular formula C29H52N4O4 and a molecular weight of 520.76 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate
PubChem CID174225790
Molecular FormulaC29H52N4O4
Molecular Weight520.76 g/mol
Exact Mass520.40
IUPAC Nameethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(=O)OCC)C(C)C
InChIInChI=1S/C29H52N4O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)32-25(20-24-21-30-22-31-24)28(35)33-27(23(3)4)29(36)37-6-2/h21-23,25,27H,5-20H2,1-4H3,(H,30,31)(H,32,34)(H,33,35)/t25-,27+/m0/s1
InChIKeyMEOAQGOLSKZULQ-AHKZPQOWSA-N
XLogP5.62
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid
CID 44602579
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]undecanamide
CID 46879316
5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 123914113
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid
CID 44602703
methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 21122343
N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[(2-methylpropan-2-yl)oxyamino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]undecanamide
CID 46879375
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate (CID 174225790) is ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(=O)OCC)C(C)C.
What is the InChIKey of ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate?
The InChIKey is MEOAQGOLSKZULQ-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H52N4O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)32-25(20-24-21-30-22-31-24)28(35)33-27(23(3)4)29(36)37-6-2/h21-23,25,27H,5-20H2,1-4H3,(H,30,31)(H,32,34)(H,33,35)/t25-,27+/m0/s1.
What are the key properties of ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate?
ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate has a molecular weight of 520.76 g/mol, XLogP of 5.62, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 174225790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).