dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate

C36H43N3O8 — CID 59878946

IUPACdibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
SMILESCCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1)NC(=O)[C@@H](N)CC(C)=O
InChIInChI=1S/C36H43N3O8/c1-3-4-11-20-38-34(42)31(39-33(41)30(37)21-25(2)40)22-26-16-18-29(19-17-26)47-32(35(43)45-23-27-12-7-5-8-13-27)36(44)46-24-28-14-9-6-10-15-28/h5-10,12-19,30-32H,3-4,11,20-24,37H2,1-2H3,(H,38,42)(H,39,41)/t30-,31-/m0/s1
InChIKeyARILPIOPNVKXIB-CONSDPRKSA-N
MW645.75 g/mol
LogP3.56
Rot. Bonds19

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

dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate (PubChem CID 59878946) has the molecular formula C36H43N3O8 and a molecular weight of 645.75 g/mol. Its IUPAC name is dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
PubChem CID59878946
Molecular FormulaC36H43N3O8
Molecular Weight645.75 g/mol
Exact Mass645.31
IUPAC Namedibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
SMILESCCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1)NC(=O)[C@@H](N)CC(C)=O
InChIInChI=1S/C36H43N3O8/c1-3-4-11-20-38-34(42)31(39-33(41)30(37)21-25(2)40)22-26-16-18-29(19-17-26)47-32(35(43)45-23-27-12-7-5-8-13-27)36(44)46-24-28-14-9-6-10-15-28/h5-10,12-19,30-32H,3-4,11,20-24,37H2,1-2H3,(H,38,42)(H,39,41)/t30-,31-/m0/s1
InChIKeyARILPIOPNVKXIB-CONSDPRKSA-N
XLogP3.56
TPSA163.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.75
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid
CID 18476766
diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
CID 11050595
2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 11814026
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476946
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
2-[4-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10865108
2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide
CID 22951626

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate?
The IUPAC name of dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate (CID 59878946) is dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate.
What is the SMILES notation for dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate?
The canonical SMILES for dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate is CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1)NC(=O)[C@@H](N)CC(C)=O.
What is the InChIKey of dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate?
The InChIKey is ARILPIOPNVKXIB-CONSDPRKSA-N. The full InChI is InChI=1S/C36H43N3O8/c1-3-4-11-20-38-34(42)31(39-33(41)30(37)21-25(2)40)22-26-16-18-29(19-17-26)47-32(35(43)45-23-27-12-7-5-8-13-27)36(44)46-24-28-14-9-6-10-15-28/h5-10,12-19,30-32H,3-4,11,20-24,37H2,1-2H3,(H,38,42)(H,39,41)/t30-,31-/m0/s1.
What are the key properties of dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate?
dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate has a molecular weight of 645.75 g/mol, XLogP of 3.56, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[4-[(2S)-2-[[(2S)-2-amino-4-oxopentanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate is sourced from PubChem (CID 59878946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).