benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate

C24H30Br2N2O5 — CID 11124764

IUPACbenzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(Br)c(OCCCNC(=O)OCc2ccccc2)c(Br)c1
InChIInChI=1S/C24H30Br2N2O5/c1-24(2,3)33-23(30)28-12-10-18-14-19(25)21(20(26)15-18)31-13-7-11-27-22(29)32-16-17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyJYFFZQDNGOHALT-UHFFFAOYSA-N
MW586.32 g/mol
LogP5.97
Rot. Bonds10

About benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate

benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate (PubChem CID 11124764) has the molecular formula C24H30Br2N2O5 and a molecular weight of 586.32 g/mol. Its IUPAC name is benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate
PubChem CID11124764
Molecular FormulaC24H30Br2N2O5
Molecular Weight586.32 g/mol
Exact Mass584.05
IUPAC Namebenzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(Br)c(OCCCNC(=O)OCc2ccccc2)c(Br)c1
InChIInChI=1S/C24H30Br2N2O5/c1-24(2,3)33-23(30)28-12-10-18-14-19(25)21(20(26)15-18)31-13-7-11-27-22(29)32-16-17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyJYFFZQDNGOHALT-UHFFFAOYSA-N
XLogP5.97
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.32
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
CID 46915573
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
benzyl N-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl]carbamate
CID 69064969
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate
CID 155209718
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate?
The IUPAC name of benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate (CID 11124764) is benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCc1cc(Br)c(OCCCNC(=O)OCc2ccccc2)c(Br)c1.
What is the InChIKey of benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate?
The InChIKey is JYFFZQDNGOHALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Br2N2O5/c1-24(2,3)33-23(30)28-12-10-18-14-19(25)21(20(26)15-18)31-13-7-11-27-22(29)32-16-17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate?
benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate has a molecular weight of 586.32 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 11124764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).