benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate

C30H40N2O6 — CID 132819922

IUPACbenzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate
SMILESCCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C30H40N2O6/c1-3-4-14-26(29(35)31-21-10-16-28(34)38-22-24-12-6-5-7-13-24)32-30(36)27(33)15-9-8-11-23-17-19-25(37-2)20-18-23/h5-7,12-13,17-20,26H,3-4,8-11,14-16,21-22H2,1-2H3,(H,31,35)(H,32,36)/t26-/m0/s1
InChIKeyHUAMYGMZMDBMSO-SANMLTNESA-N
MW524.66 g/mol
LogP4.29
Rot. Bonds18

About benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate

benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate (PubChem CID 132819922) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate
PubChem CID132819922
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Namebenzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate
SMILESCCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C30H40N2O6/c1-3-4-14-26(29(35)31-21-10-16-28(34)38-22-24-12-6-5-7-13-24)32-30(36)27(33)15-9-8-11-23-17-19-25(37-2)20-18-23/h5-7,12-13,17-20,26H,3-4,8-11,14-16,21-22H2,1-2H3,(H,31,35)(H,32,36)/t26-/m0/s1
InChIKeyHUAMYGMZMDBMSO-SANMLTNESA-N
XLogP4.29
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate with MolForge

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Related Compounds

benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
CID 10919597
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate?
The IUPAC name of benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate (CID 132819922) is benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate.
What is the SMILES notation for benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate?
The canonical SMILES for benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate is CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate?
The InChIKey is HUAMYGMZMDBMSO-SANMLTNESA-N. The full InChI is InChI=1S/C30H40N2O6/c1-3-4-14-26(29(35)31-21-10-16-28(34)38-22-24-12-6-5-7-13-24)32-30(36)27(33)15-9-8-11-23-17-19-25(37-2)20-18-23/h5-7,12-13,17-20,26H,3-4,8-11,14-16,21-22H2,1-2H3,(H,31,35)(H,32,36)/t26-/m0/s1.
What are the key properties of benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate?
benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate has a molecular weight of 524.66 g/mol, XLogP of 4.29, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate is sourced from PubChem (CID 132819922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).