dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate

C37H36N2O9 — CID 99653681

IUPACdibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
SMILESO=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H36N2O9/c40-33(45-23-27-13-5-1-6-14-27)21-31(39-37(44)48-26-30-19-11-4-12-20-30)35(42)38-32(36(43)47-25-29-17-9-3-10-18-29)22-34(41)46-24-28-15-7-2-8-16-28/h1-20,31-32H,21-26H2,(H,38,42)(H,39,44)/t31-,32+/m0/s1
InChIKeyDVOVAXBJPRPUNC-AJQTZOPKSA-N
MW652.70 g/mol
LogP4.78
Rot. Bonds16

About dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate

dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate (PubChem CID 99653681) has the molecular formula C37H36N2O9 and a molecular weight of 652.70 g/mol. Its IUPAC name is dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
PubChem CID99653681
Molecular FormulaC37H36N2O9
Molecular Weight652.70 g/mol
Exact Mass652.24
IUPAC Namedibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
SMILESO=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H36N2O9/c40-33(45-23-27-13-5-1-6-14-27)21-31(39-37(44)48-26-30-19-11-4-12-20-30)35(42)38-32(36(43)47-25-29-17-9-3-10-18-29)22-34(41)46-24-28-15-7-2-8-16-28/h1-20,31-32H,21-26H2,(H,38,42)(H,39,44)/t31-,32+/m0/s1
InChIKeyDVOVAXBJPRPUNC-AJQTZOPKSA-N
XLogP4.78
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.70
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate with MolForge

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Related Compounds

dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
methyl (3R)-4-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methoxy-1,4-dioxobutan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-3-[[(2R)-4-methoxy-2-[[(2R)-4-methoxy-2-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 124918997
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (3R)-3-[(2-aminoacetyl)amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 16735591
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10369751
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 101093222

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate?
The IUPAC name of dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate (CID 99653681) is dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate.
What is the SMILES notation for dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate?
The canonical SMILES for dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate is O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate?
The InChIKey is DVOVAXBJPRPUNC-AJQTZOPKSA-N. The full InChI is InChI=1S/C37H36N2O9/c40-33(45-23-27-13-5-1-6-14-27)21-31(39-37(44)48-26-30-19-11-4-12-20-30)35(42)38-32(36(43)47-25-29-17-9-3-10-18-29)22-34(41)46-24-28-15-7-2-8-16-28/h1-20,31-32H,21-26H2,(H,38,42)(H,39,44)/t31-,32+/m0/s1.
What are the key properties of dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate?
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate has a molecular weight of 652.70 g/mol, XLogP of 4.78, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate is sourced from PubChem (CID 99653681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).