tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate

C33H65N5O6 — CID 170747994

IUPACtert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate
SMILESC/C=C(\CCCCCOCCOCCN)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCNC(=O)CCCCC
InChIInChI=1S/C33H65N5O6/c1-6-8-10-19-30(39)35-21-14-15-22-36-31(40)29(18-12-13-23-37-32(41)44-33(3,4)5)38-28(7-2)17-11-9-16-24-42-26-27-43-25-20-34/h7,29,38H,6,8-27,34H2,1-5H3,(H,35,39)(H,36,40)(H,37,41)/b28-7+
InChIKeyPLKNKDMBTXWZMM-WBSLIQCRSA-N
MW627.91 g/mol
LogP4.69
Rot. Bonds28

About tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate

tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate (PubChem CID 170747994) has the molecular formula C33H65N5O6 and a molecular weight of 627.91 g/mol. Its IUPAC name is tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate
PubChem CID170747994
Molecular FormulaC33H65N5O6
Molecular Weight627.91 g/mol
Exact Mass627.49
IUPAC Nametert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate
SMILESC/C=C(\CCCCCOCCOCCN)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCNC(=O)CCCCC
InChIInChI=1S/C33H65N5O6/c1-6-8-10-19-30(39)35-21-14-15-22-36-31(40)29(18-12-13-23-37-32(41)44-33(3,4)5)38-28(7-2)17-11-9-16-24-42-26-27-43-25-20-34/h7,29,38H,6,8-27,34H2,1-5H3,(H,35,39)(H,36,40)(H,37,41)/b28-7+
InChIKeyPLKNKDMBTXWZMM-WBSLIQCRSA-N
XLogP4.69
TPSA153.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.91
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-amino-6-[[1-[[1-[6-(dodecanoylamino)hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 166082007
6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate
CID 178056670
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid
CID 135285168
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide
CID 162478353
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate (CID 170747994) is tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate is C/C=C(\CCCCCOCCOCCN)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCNC(=O)CCCCC.
What is the InChIKey of tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate?
The InChIKey is PLKNKDMBTXWZMM-WBSLIQCRSA-N. The full InChI is InChI=1S/C33H65N5O6/c1-6-8-10-19-30(39)35-21-14-15-22-36-31(40)29(18-12-13-23-37-32(41)44-33(3,4)5)38-28(7-2)17-11-9-16-24-42-26-27-43-25-20-34/h7,29,38H,6,8-27,34H2,1-5H3,(H,35,39)(H,36,40)(H,37,41)/b28-7+.
What are the key properties of tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate?
tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate has a molecular weight of 627.91 g/mol, XLogP of 4.69, 28 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 170747994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).