2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate

C72H103N11O19 — CID 159717917

IUPAC2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate
SMILESC=C(C)C(=O)Cc1ccc(CC(=O)NCCOCC(COCCNC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)(COCCNC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)COCCNC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)cc1.NCCOCC(COCCN)(COCCN)COCCN
InChIInChI=1S/C59H71N7O15.C13H32N4O4/c1-39(2)51(67)33-43-9-11-44(12-10-43)34-52(68)60-25-29-75-35-59(36-76-30-26-61-56(72)79-48-19-13-45(14-20-48)64-53(69)40(3)4,37-77-31-27-62-57(73)80-49-21-15-46(16-22-49)65-54(70)41(5)6)38-78-32-28-63-58(74)81-50-23-17-47(18-24-50)66-55(71)42(7)8;14-1-5-18-9-13(10-19-6-2-15,11-20-7-3-16)12-21-8-4-17/h9-24H,1,3,5,7,25-38H2,2,4,6,8H3,(H,60,68)(H,61,72)(H,62,73)(H,63,74)(H,64,69)(H,65,70)(H,66,71);1-12,14-17H2
InChIKeyMZQXKHKCUOMNPS-UHFFFAOYSA-N
MW1426.67 g/mol
LogP4.87
Rot. Bonds50

About 2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate

2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate (PubChem CID 159717917) has the molecular formula C72H103N11O19 and a molecular weight of 1426.67 g/mol. Its IUPAC name is 2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate
PubChem CID159717917
Molecular FormulaC72H103N11O19
Molecular Weight1426.67 g/mol
Exact Mass1425.74
IUPAC Name2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate
SMILESC=C(C)C(=O)Cc1ccc(CC(=O)NCCOCC(COCCNC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)(COCCNC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)COCCNC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)cc1.NCCOCC(COCCN)(COCCN)COCCN
InChIInChI=1S/C59H71N7O15.C13H32N4O4/c1-39(2)51(67)33-43-9-11-44(12-10-43)34-52(68)60-25-29-75-35-59(36-76-30-26-61-56(72)79-48-19-13-45(14-20-48)64-53(69)40(3)4,37-77-31-27-62-57(73)80-49-21-15-46(16-22-49)65-54(70)41(5)6)38-78-32-28-63-58(74)81-50-23-17-47(18-24-50)66-55(71)42(7)8;14-1-5-18-9-13(10-19-6-2-15,11-20-7-3-16)12-21-8-4-17/h9-24H,1,3,5,7,25-38H2,2,4,6,8H3,(H,60,68)(H,61,72)(H,62,73)(H,63,74)(H,64,69)(H,65,70)(H,66,71);1-12,14-17H2
InChIKeyMZQXKHKCUOMNPS-UHFFFAOYSA-N
XLogP4.87
TPSA426.38 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds50
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.67
LogP ≤ 54.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate?
The IUPAC name of 2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate (CID 159717917) is 2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate.
What is the SMILES notation for 2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate?
The canonical SMILES for 2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate is C=C(C)C(=O)Cc1ccc(CC(=O)NCCOCC(COCCNC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)(COCCNC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)COCCNC(=O)Oc2ccc(NC(=O)C(=C)C)cc2)cc1.NCCOCC(COCCN)(COCCN)COCCN.
What is the InChIKey of 2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate?
The InChIKey is MZQXKHKCUOMNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H71N7O15.C13H32N4O4/c1-39(2)51(67)33-43-9-11-44(12-10-43)34-52(68)60-25-29-75-35-59(36-76-30-26-61-56(72)79-48-19-13-45(14-20-48)64-53(69)40(3)4,37-77-31-27-62-57(73)80-49-21-15-46(16-22-49)65-54(70)41(5)6)38-78-32-28-63-58(74)81-50-23-17-47(18-24-50)66-55(71)42(7)8;14-1-5-18-9-13(10-19-6-2-15,11-20-7-3-16)12-21-8-4-17/h9-24H,1,3,5,7,25-38H2,2,4,6,8H3,(H,60,68)(H,61,72)(H,62,73)(H,63,74)(H,64,69)(H,65,70)(H,66,71);1-12,14-17H2.
What are the key properties of 2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate?
2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate has a molecular weight of 1426.67 g/mol, XLogP of 4.87, 50 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethoxy)-2,2-bis(2-aminoethoxymethyl)propoxy]ethanamine;[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]acetyl]amino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate is sourced from PubChem (CID 159717917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).