dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate

C29H30N2O7 — CID 3104557

IUPACdibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
SMILESO=C(CNC(=O)OCc1ccccc1)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O7/c32-26(18-30-29(35)38-21-24-14-8-3-9-15-24)31-25(28(34)37-20-23-12-6-2-7-13-23)16-17-27(33)36-19-22-10-4-1-5-11-22/h1-15,25H,16-21H2,(H,30,35)(H,31,32)
InChIKeyVQGFHUMSSSAJLJ-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.66
Rot. Bonds13

About dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate

dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate (PubChem CID 3104557) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
PubChem CID3104557
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Namedibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
SMILESO=C(CNC(=O)OCc1ccccc1)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O7/c32-26(18-30-29(35)38-21-24-14-8-3-9-15-24)31-25(28(34)37-20-23-12-6-2-7-13-23)16-17-27(33)36-19-22-10-4-1-5-11-22/h1-15,25H,16-21H2,(H,30,35)(H,31,32)
InChIKeyVQGFHUMSSSAJLJ-UHFFFAOYSA-N
XLogP3.66
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium
CID 44590163
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 58088391
dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
CID 99653741
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate?
The IUPAC name of dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate (CID 3104557) is dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate?
The canonical SMILES for dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate is O=C(CNC(=O)OCc1ccccc1)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate?
The InChIKey is VQGFHUMSSSAJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7/c32-26(18-30-29(35)38-21-24-14-8-3-9-15-24)31-25(28(34)37-20-23-12-6-2-7-13-23)16-17-27(33)36-19-22-10-4-1-5-11-22/h1-15,25H,16-21H2,(H,30,35)(H,31,32).
What are the key properties of dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate?
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate has a molecular weight of 518.57 g/mol, XLogP of 3.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate is sourced from PubChem (CID 3104557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).