methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate

C24H35NO5 — CID 162094335

IUPACmethyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate
SMILESCCCCC[C@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)=O)C(=O)OC
InChIInChI=1S/C24H35NO5/c1-5-6-8-11-17(2)22(27)16-20(15-19-12-9-7-10-13-19)23(28)25-21(14-18(3)26)24(29)30-4/h7,9-10,12-13,17,20-21H,5-6,8,11,14-16H2,1-4H3,(H,25,28)/t17-,20+,21-/m0/s1
InChIKeySVPUOUHXXLERJB-WMQCIHAUSA-N
MW417.55 g/mol
LogP3.66
Rot. Bonds14

About methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate

methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate (PubChem CID 162094335) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate
PubChem CID162094335
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Namemethyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate
SMILESCCCCC[C@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)=O)C(=O)OC
InChIInChI=1S/C24H35NO5/c1-5-6-8-11-17(2)22(27)16-20(15-19-12-9-7-10-13-19)23(28)25-21(14-18(3)26)24(29)30-4/h7,9-10,12-13,17,20-21H,5-6,8,11,14-16H2,1-4H3,(H,25,28)/t17-,20+,21-/m0/s1
InChIKeySVPUOUHXXLERJB-WMQCIHAUSA-N
XLogP3.66
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,5-dimethyl-1-phenyldecan-4-one
CID 58389351
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid
CID 18659792
methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate
CID 146385241
(2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid
CID 160709596
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide
CID 70049982
2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione
CID 159253076
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
(2R)-2-amino-N-octan-2-yl-3-phenylpropanamide
CID 78985477
2-amino-N-octan-2-yl-3-phenylpropanamide
CID 43711429

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate?
The IUPAC name of methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate (CID 162094335) is methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate is CCCCC[C@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate?
The InChIKey is SVPUOUHXXLERJB-WMQCIHAUSA-N. The full InChI is InChI=1S/C24H35NO5/c1-5-6-8-11-17(2)22(27)16-20(15-19-12-9-7-10-13-19)23(28)25-21(14-18(3)26)24(29)30-4/h7,9-10,12-13,17,20-21H,5-6,8,11,14-16H2,1-4H3,(H,25,28)/t17-,20+,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate?
methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate has a molecular weight of 417.55 g/mol, XLogP of 3.66, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate is sourced from PubChem (CID 162094335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).