methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate

C21H30N2O5 — CID 56836251

IUPACmethyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N[C@H](C(=O)NC(C=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C21H30N2O5/c1-15(2)20(23-18(25)11-7-8-12-19(26)28-3)21(27)22-17(14-24)13-16-9-5-4-6-10-16/h4-6,9-10,14-15,17,20H,7-8,11-13H2,1-3H3,(H,22,27)(H,23,25)/t17?,20-/m0/s1
InChIKeyOLWNHFDDUIXKCW-OZBJMMHXSA-N
MW390.48 g/mol
LogP1.79
Rot. Bonds12

About methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate

methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate (PubChem CID 56836251) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate
PubChem CID56836251
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namemethyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N[C@H](C(=O)NC(C=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C21H30N2O5/c1-15(2)20(23-18(25)11-7-8-12-19(26)28-3)21(27)22-17(14-24)13-16-9-5-4-6-10-16/h4-6,9-10,14-15,17,20H,7-8,11-13H2,1-3H3,(H,22,27)(H,23,25)/t17?,20-/m0/s1
InChIKeyOLWNHFDDUIXKCW-OZBJMMHXSA-N
XLogP1.79
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-5-oxopentanoate
CID 56836252
methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 88564812
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 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
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-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide
CID 87133874
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
methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 66747921
(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide
CID 141392104
N-[(2S)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 54543397
N-[(2S)-1-oxo-3-phenylpropan-2-yl]tridecanamide
CID 54078231
phenyl N-[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56836695

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate?
The IUPAC name of methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate (CID 56836251) is methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate is COC(=O)CCCCC(=O)N[C@H](C(=O)NC(C=O)Cc1ccccc1)C(C)C.
What is the InChIKey of methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate?
The InChIKey is OLWNHFDDUIXKCW-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-15(2)20(23-18(25)11-7-8-12-19(26)28-3)21(27)22-17(14-24)13-16-9-5-4-6-10-16/h4-6,9-10,14-15,17,20H,7-8,11-13H2,1-3H3,(H,22,27)(H,23,25)/t17?,20-/m0/s1.
What are the key properties of methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate?
methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate has a molecular weight of 390.48 g/mol, XLogP of 1.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 56836251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).