2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate

C28H53N7O6 — CID 91449090

IUPAC2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate
SMILESC/C(N)=N\CCCCC(NC(=O)OC(C)(C)C)C(=O)NCCOCC1CN1CCCCCC(=O)OCC/N=C(\C)N
InChIInChI=1S/C28H53N7O6/c1-21(29)31-13-9-8-11-24(34-27(38)41-28(3,4)5)26(37)33-14-17-39-20-23-19-35(23)16-10-6-7-12-25(36)40-18-15-32-22(2)30/h23-24H,6-20H2,1-5H3,(H2,29,31)(H2,30,32)(H,33,37)(H,34,38)
InChIKeyFYRAOAZGNBVUKN-UHFFFAOYSA-N
MW583.78 g/mol
LogP1.72
Rot. Bonds21

About 2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate

2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate (PubChem CID 91449090) has the molecular formula C28H53N7O6 and a molecular weight of 583.78 g/mol. Its IUPAC name is 2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate.

Molecular Properties

Compound Name2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate
PubChem CID91449090
Molecular FormulaC28H53N7O6
Molecular Weight583.78 g/mol
Exact Mass583.41
IUPAC Name2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate
SMILESC/C(N)=N\CCCCC(NC(=O)OC(C)(C)C)C(=O)NCCOCC1CN1CCCCCC(=O)OCC/N=C(\C)N
InChIInChI=1S/C28H53N7O6/c1-21(29)31-13-9-8-11-24(34-27(38)41-28(3,4)5)26(37)33-14-17-39-20-23-19-35(23)16-10-6-7-12-25(36)40-18-15-32-22(2)30/h23-24H,6-20H2,1-5H3,(H2,29,31)(H2,30,32)(H,33,37)(H,34,38)
InChIKeyFYRAOAZGNBVUKN-UHFFFAOYSA-N
XLogP1.72
TPSA182.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.78
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate
CID 89210204
tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane
CID 145199356
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate
CID 134214298
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
5-O-(2-acetamidoethyl) 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88935058
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate
CID 158204488
tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate
CID 88559431
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
[2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
CID 162124971

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate?
The IUPAC name of 2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate (CID 91449090) is 2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate.
What is the SMILES notation for 2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate?
The canonical SMILES for 2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate is C/C(N)=N\CCCCC(NC(=O)OC(C)(C)C)C(=O)NCCOCC1CN1CCCCCC(=O)OCC/N=C(\C)N.
What is the InChIKey of 2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate?
The InChIKey is FYRAOAZGNBVUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N7O6/c1-21(29)31-13-9-8-11-24(34-27(38)41-28(3,4)5)26(37)33-14-17-39-20-23-19-35(23)16-10-6-7-12-25(36)40-18-15-32-22(2)30/h23-24H,6-20H2,1-5H3,(H2,29,31)(H2,30,32)(H,33,37)(H,34,38).
What are the key properties of 2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate?
2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate has a molecular weight of 583.78 g/mol, XLogP of 1.72, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate is sourced from PubChem (CID 91449090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).