methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate

C26H34N2O4 — CID 67908563

IUPACmethyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate
SMILESCOC(=O)[C@@](Cc1ccccc1)(NC(=O)CCCCCc1ccccc1)[C@@H](C)C(=O)CN
InChIInChI=1S/C26H34N2O4/c1-20(23(29)19-27)26(25(31)32-2,18-22-15-9-4-10-16-22)28-24(30)17-11-5-8-14-21-12-6-3-7-13-21/h3-4,6-7,9-10,12-13,15-16,20H,5,8,11,14,17-19,27H2,1-2H3,(H,28,30)/t20-,26-/m0/s1
InChIKeyJKTGRJIRBVOOQU-FNZWTVRRSA-N
MW438.57 g/mol
LogP3.22
Rot. Bonds13

About methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate

methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate (PubChem CID 67908563) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate
PubChem CID67908563
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Namemethyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate
SMILESCOC(=O)[C@@](Cc1ccccc1)(NC(=O)CCCCCc1ccccc1)[C@@H](C)C(=O)CN
InChIInChI=1S/C26H34N2O4/c1-20(23(29)19-27)26(25(31)32-2,18-22-15-9-4-10-16-22)28-24(30)17-11-5-8-14-21-12-6-3-7-13-21/h3-4,6-7,9-10,12-13,15-16,20H,5,8,11,14,17-19,27H2,1-2H3,(H,28,30)/t20-,26-/m0/s1
InChIKeyJKTGRJIRBVOOQU-FNZWTVRRSA-N
XLogP3.22
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate
CID 70047472
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
N-methyl-9-phenylnonanamide
CID 118028570
2-methyl-9-phenylnonan-3-one
CID 58366233
2-methyl-7-phenylheptan-3-one
CID 13129845
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 175007350
N-hydroxy-6-phenylhexanamide;thiohydroxylamine
CID 142086803
N-ethyl-6-phenylhexanamide
CID 70953257
methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
CID 123314292
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
13-phenyltridecane-2,4-dione
CID 19792481

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate?
The IUPAC name of methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate (CID 67908563) is methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate.
What is the SMILES notation for methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate?
The canonical SMILES for methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate is COC(=O)[C@@](Cc1ccccc1)(NC(=O)CCCCCc1ccccc1)[C@@H](C)C(=O)CN.
What is the InChIKey of methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate?
The InChIKey is JKTGRJIRBVOOQU-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-20(23(29)19-27)26(25(31)32-2,18-22-15-9-4-10-16-22)28-24(30)17-11-5-8-14-21-12-6-3-7-13-21/h3-4,6-7,9-10,12-13,15-16,20H,5,8,11,14,17-19,27H2,1-2H3,(H,28,30)/t20-,26-/m0/s1.
What are the key properties of methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate?
methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate has a molecular weight of 438.57 g/mol, XLogP of 3.22, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate is sourced from PubChem (CID 67908563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).