dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate

C32H44N2O8 — CID 10886402

IUPACdibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
SMILESCC(C)(C)OC(=O)N[C@H](CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H44N2O8/c1-31(2,3)41-29(37)33-25(27(35)39-21-23-15-9-7-10-16-23)19-13-14-20-26(34-30(38)42-32(4,5)6)28(36)40-22-24-17-11-8-12-18-24/h7-12,15-18,25-26H,13-14,19-22H2,1-6H3,(H,33,37)(H,34,38)/t25-,26-/m1/s1
InChIKeyOVTRXVZICNGLJZ-CLJLJLNGSA-N
MW584.71 g/mol
LogP5.82
Rot. Bonds13

About dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate (PubChem CID 10886402) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate.

Molecular Properties

Compound Namedibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
PubChem CID10886402
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Namedibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
SMILESCC(C)(C)OC(=O)N[C@H](CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H44N2O8/c1-31(2,3)41-29(37)33-25(27(35)39-21-23-15-9-7-10-16-23)19-13-14-20-26(34-30(38)42-32(4,5)6)28(36)40-22-24-17-11-8-12-18-24/h7-12,15-18,25-26H,13-14,19-22H2,1-6H3,(H,33,37)(H,34,38)/t25-,26-/m1/s1
InChIKeyOVTRXVZICNGLJZ-CLJLJLNGSA-N
XLogP5.82
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate?
The IUPAC name of dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate (CID 10886402) is dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate.
What is the SMILES notation for dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate?
The canonical SMILES for dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate is CC(C)(C)OC(=O)N[C@H](CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate?
The InChIKey is OVTRXVZICNGLJZ-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-31(2,3)41-29(37)33-25(27(35)39-21-23-15-9-7-10-16-23)19-13-14-20-26(34-30(38)42-32(4,5)6)28(36)40-22-24-17-11-8-12-18-24/h7-12,15-18,25-26H,13-14,19-22H2,1-6H3,(H,33,37)(H,34,38)/t25-,26-/m1/s1.
What are the key properties of dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate?
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate has a molecular weight of 584.71 g/mol, XLogP of 5.82, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate is sourced from PubChem (CID 10886402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).