benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate

C26H43N3O6 — CID 59367172

IUPACbenzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
SMILESCC(C)(C)OC(=O)NCCN(CCCCC(=O)OCc1ccccc1)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O6/c1-25(2,3)34-23(31)27-15-18-29(19-16-28-24(32)35-26(4,5)6)17-11-10-14-22(30)33-20-21-12-8-7-9-13-21/h7-9,12-13H,10-11,14-20H2,1-6H3,(H,27,31)(H,28,32)
InChIKeyTXQHKLCHUQQSHB-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.25
Rot. Bonds13

About benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate

benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate (PubChem CID 59367172) has the molecular formula C26H43N3O6 and a molecular weight of 493.65 g/mol. Its IUPAC name is benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
PubChem CID59367172
Molecular FormulaC26H43N3O6
Molecular Weight493.65 g/mol
Exact Mass493.32
IUPAC Namebenzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
SMILESCC(C)(C)OC(=O)NCCN(CCCCC(=O)OCc1ccccc1)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O6/c1-25(2,3)34-23(31)27-15-18-29(19-16-28-24(32)35-26(4,5)6)17-11-10-14-22(30)33-20-21-12-8-7-9-13-21/h7-9,12-13H,10-11,14-20H2,1-6H3,(H,27,31)(H,28,32)
InChIKeyTXQHKLCHUQQSHB-UHFFFAOYSA-N
XLogP4.25
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
CID 171814491
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate
CID 161017499
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823818
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate?
The IUPAC name of benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate (CID 59367172) is benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate.
What is the SMILES notation for benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate?
The canonical SMILES for benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate is CC(C)(C)OC(=O)NCCN(CCCCC(=O)OCc1ccccc1)CCNC(=O)OC(C)(C)C.
What is the InChIKey of benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate?
The InChIKey is TXQHKLCHUQQSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O6/c1-25(2,3)34-23(31)27-15-18-29(19-16-28-24(32)35-26(4,5)6)17-11-10-14-22(30)33-20-21-12-8-7-9-13-21/h7-9,12-13H,10-11,14-20H2,1-6H3,(H,27,31)(H,28,32).
What are the key properties of benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate?
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate has a molecular weight of 493.65 g/mol, XLogP of 4.25, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate is sourced from PubChem (CID 59367172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).