methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate

C22H32N2O6 — CID 88564812

IUPACmethyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N[C@H](C(=O)NC(C=O)Cc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C22H32N2O6/c1-15(2)21(24-19(26)7-5-6-8-20(27)30-4)22(28)23-17(14-25)13-16-9-11-18(29-3)12-10-16/h9-12,14-15,17,21H,5-8,13H2,1-4H3,(H,23,28)(H,24,26)/t17?,21-/m0/s1
InChIKeySQRWCBPTKOINKA-LFABVHOISA-N
MW420.51 g/mol
LogP1.80
Rot. Bonds13

About methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate

methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate (PubChem CID 88564812) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
PubChem CID88564812
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Namemethyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N[C@H](C(=O)NC(C=O)Cc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C22H32N2O6/c1-15(2)21(24-19(26)7-5-6-8-20(27)30-4)22(28)23-17(14-25)13-16-9-11-18(29-3)12-10-16/h9-12,14-15,17,21H,5-8,13H2,1-4H3,(H,23,28)(H,24,26)/t17?,21-/m0/s1
InChIKeySQRWCBPTKOINKA-LFABVHOISA-N
XLogP1.80
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate
CID 56836251
methyl 5-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-5-oxopentanoate
CID 56836252
phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56836695
dimethyl 2-[4-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-4-oxobutyl]propanedioate
CID 56836254
methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 66747921
methyl 2-[2-[2-[2-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetate
CID 56836474
(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide
CID 87133874
methyl 6-[[(2S)-1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 56836775
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
CID 94966651
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 163042712
methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 56836851
[4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate
CID 176651940

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?
The IUPAC name of methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate (CID 88564812) is methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate is COC(=O)CCCCC(=O)N[C@H](C(=O)NC(C=O)Cc1ccc(OC)cc1)C(C)C.
What is the InChIKey of methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?
The InChIKey is SQRWCBPTKOINKA-LFABVHOISA-N. The full InChI is InChI=1S/C22H32N2O6/c1-15(2)21(24-19(26)7-5-6-8-20(27)30-4)22(28)23-17(14-25)13-16-9-11-18(29-3)12-10-16/h9-12,14-15,17,21H,5-8,13H2,1-4H3,(H,23,28)(H,24,26)/t17?,21-/m0/s1.
What are the key properties of methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?
methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate has a molecular weight of 420.51 g/mol, XLogP of 1.80, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 88564812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).