benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate

C26H36N2O6 — CID 163550247

IUPACbenzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)C/C(=N/C(=O)C(C)C(=O)[C@@H](O)C(C)C)C(=O)N1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C26H36N2O6/c1-16(2)14-20(27-24(31)18(5)23(30)22(29)17(3)4)25(32)28-13-9-12-21(28)26(33)34-15-19-10-7-6-8-11-19/h6-8,10-11,16-18,21-22,29H,9,12-15H2,1-5H3/b27-20-/t18?,21?,22-/m0/s1
InChIKeyFILOHKNLOOVUPL-QWZCBMNNSA-N
MW472.58 g/mol
LogP2.96
Rot. Bonds10

About benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate

benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 163550247) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID163550247
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Namebenzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)C/C(=N/C(=O)C(C)C(=O)[C@@H](O)C(C)C)C(=O)N1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C26H36N2O6/c1-16(2)14-20(27-24(31)18(5)23(30)22(29)17(3)4)25(32)28-13-9-12-21(28)26(33)34-15-19-10-7-6-8-11-19/h6-8,10-11,16-18,21-22,29H,9,12-15H2,1-5H3/b27-20-/t18?,21?,22-/m0/s1
InChIKeyFILOHKNLOOVUPL-QWZCBMNNSA-N
XLogP2.96
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate
CID 59680886
benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680828
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate (CID 163550247) is benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate is CC(C)C/C(=N/C(=O)C(C)C(=O)[C@@H](O)C(C)C)C(=O)N1CCCC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is FILOHKNLOOVUPL-QWZCBMNNSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-16(2)14-20(27-24(31)18(5)23(30)22(29)17(3)4)25(32)28-13-9-12-21(28)26(33)34-15-19-10-7-6-8-11-19/h6-8,10-11,16-18,21-22,29H,9,12-15H2,1-5H3/b27-20-/t18?,21?,22-/m0/s1.
What are the key properties of benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate?
benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163550247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).