5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C34H40N2O7 — CID 51340828

IUPAC5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCc1ccc(CNC(=O)Cc2ccc(COC(=O)[C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C34H40N2O7/c1-24-10-12-26(13-11-24)21-35-30(37)20-25-14-16-28(17-15-25)23-42-32(39)29(36-33(40)43-34(2,3)4)18-19-31(38)41-22-27-8-6-5-7-9-27/h5-17,29H,18-23H2,1-4H3,(H,35,37)(H,36,40)/t29-/m0/s1
InChIKeyFKWMQPGNUKQADU-LJAQVGFWSA-N
MW588.70 g/mol
LogP5.31
Rot. Bonds13

About 5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 51340828) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is 5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID51340828
Molecular FormulaC34H40N2O7
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Name5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCc1ccc(CNC(=O)Cc2ccc(COC(=O)[C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C34H40N2O7/c1-24-10-12-26(13-11-24)21-35-30(37)20-25-14-16-28(17-15-25)23-42-32(39)29(36-33(40)43-34(2,3)4)18-19-31(38)41-22-27-8-6-5-7-9-27/h5-17,29H,18-23H2,1-4H3,(H,35,37)(H,36,40)/t29-/m0/s1
InChIKeyFKWMQPGNUKQADU-LJAQVGFWSA-N
XLogP5.31
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate with MolForge

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Related Compounds

[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 51340844
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
5-O-benzyl 1-O-(3-methylbutyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 70811241
dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
CID 99653741
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
CID 166879231
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 102046074

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 51340828) is 5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is Cc1ccc(CNC(=O)Cc2ccc(COC(=O)[C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of 5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is FKWMQPGNUKQADU-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-24-10-12-26(13-11-24)21-35-30(37)20-25-14-16-28(17-15-25)23-42-32(39)29(36-33(40)43-34(2,3)4)18-19-31(38)41-22-27-8-6-5-7-9-27/h5-17,29H,18-23H2,1-4H3,(H,35,37)(H,36,40)/t29-/m0/s1.
What are the key properties of 5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 588.70 g/mol, XLogP of 5.31, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 51340828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).