dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate

C41H44N2O9 — CID 10919597

IUPACdibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
SMILESCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1)NC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C41H44N2O9/c1-2-3-25-42-39(46)35(43-36(44)23-24-37(45)49-27-31-13-7-4-8-14-31)26-30-19-21-34(22-20-30)52-38(40(47)50-28-32-15-9-5-10-16-32)41(48)51-29-33-17-11-6-12-18-33/h4-22,35,38H,2-3,23-29H2,1H3,(H,42,46)(H,43,44)/t35-/m0/s1
InChIKeyLMKFJKUEHRPNMH-DHUJRADRSA-N
MW708.81 g/mol
LogP5.39
Rot. Bonds20

About dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate

dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate (PubChem CID 10919597) has the molecular formula C41H44N2O9 and a molecular weight of 708.81 g/mol. Its IUPAC name is dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
PubChem CID10919597
Molecular FormulaC41H44N2O9
Molecular Weight708.81 g/mol
Exact Mass708.30
IUPAC Namedibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
SMILESCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1)NC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C41H44N2O9/c1-2-3-25-42-39(46)35(43-36(44)23-24-37(45)49-27-31-13-7-4-8-14-31)26-30-19-21-34(22-20-30)52-38(40(47)50-28-32-15-9-5-10-16-32)41(48)51-29-33-17-11-6-12-18-33/h4-22,35,38H,2-3,23-29H2,1H3,(H,42,46)(H,43,44)/t35-/m0/s1
InChIKeyLMKFJKUEHRPNMH-DHUJRADRSA-N
XLogP5.39
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate with MolForge

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Related Compounds

2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
CID 59878946
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid
CID 59878907
2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid
CID 18476962
diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
CID 11050595
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 22951662
N-[(2S)-1-oxo-1-(4-oxobutylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 11069609
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate?
The IUPAC name of dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate (CID 10919597) is dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate.
What is the SMILES notation for dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate?
The canonical SMILES for dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate is CCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1)NC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate?
The InChIKey is LMKFJKUEHRPNMH-DHUJRADRSA-N. The full InChI is InChI=1S/C41H44N2O9/c1-2-3-25-42-39(46)35(43-36(44)23-24-37(45)49-27-31-13-7-4-8-14-31)26-30-19-21-34(22-20-30)52-38(40(47)50-28-32-15-9-5-10-16-32)41(48)51-29-33-17-11-6-12-18-33/h4-22,35,38H,2-3,23-29H2,1H3,(H,42,46)(H,43,44)/t35-/m0/s1.
What are the key properties of dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate?
dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate has a molecular weight of 708.81 g/mol, XLogP of 5.39, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate is sourced from PubChem (CID 10919597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).