dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate

C35H34N2O7 — CID 54439689

IUPACdibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate
SMILESC[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H34N2O7/c1-25(36-34(40)28-17-19-30(20-18-28)44-29-15-9-4-10-16-29)33(39)37-31(35(41)43-24-27-13-7-3-8-14-27)21-22-32(38)42-23-26-11-5-2-6-12-26/h2-20,25,31H,21-24H2,1H3,(H,36,40)(H,37,39)/t25-,31-/m0/s1
InChIKeyWNFKJRVMUFBXGN-FKAPRUDGSA-N
MW594.66 g/mol
LogP5.35
Rot. Bonds14

About dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate

dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate (PubChem CID 54439689) has the molecular formula C35H34N2O7 and a molecular weight of 594.66 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate
PubChem CID54439689
Molecular FormulaC35H34N2O7
Molecular Weight594.66 g/mol
Exact Mass594.24
IUPAC Namedibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate
SMILESC[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H34N2O7/c1-25(36-34(40)28-17-19-30(20-18-28)44-29-15-9-4-10-16-29)33(39)37-31(35(41)43-24-27-13-7-3-8-14-27)21-22-32(38)42-23-26-11-5-2-6-12-26/h2-20,25,31H,21-24H2,1H3,(H,36,40)(H,37,39)/t25-,31-/m0/s1
InChIKeyWNFKJRVMUFBXGN-FKAPRUDGSA-N
XLogP5.35
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate with MolForge

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Related Compounds

dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
N-[1-(benzylamino)-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 60571476
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate?
The IUPAC name of dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate (CID 54439689) is dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate is C[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate?
The InChIKey is WNFKJRVMUFBXGN-FKAPRUDGSA-N. The full InChI is InChI=1S/C35H34N2O7/c1-25(36-34(40)28-17-19-30(20-18-28)44-29-15-9-4-10-16-29)33(39)37-31(35(41)43-24-27-13-7-3-8-14-27)21-22-32(38)42-23-26-11-5-2-6-12-26/h2-20,25,31H,21-24H2,1H3,(H,36,40)(H,37,39)/t25-,31-/m0/s1.
What are the key properties of dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate?
dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate has a molecular weight of 594.66 g/mol, XLogP of 5.35, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate is sourced from PubChem (CID 54439689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).