[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate

C58H69N7O16 — CID 134552296

IUPAC[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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(OC(=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
InChIInChI=1S/C58H69N7O16/c1-38(2)50(66)33-42-9-17-46(18-10-42)78-54(70)59-25-29-74-34-58(35-75-30-26-60-55(71)79-47-19-11-43(12-20-47)63-51(67)39(3)4,36-76-31-27-61-56(72)80-48-21-13-44(14-22-48)64-52(68)40(5)6)37-77-32-28-62-57(73)81-49-23-15-45(16-24-49)65-53(69)41(7)8/h9-24H,1,3,5,7,25-37H2,2,4,6,8H3,(H,59,70)(H,60,71)(H,61,72)(H,62,73)(H,63,67)(H,64,68)(H,65,69)
InChIKeyDHBLWCNUIALTCN-UHFFFAOYSA-N
MW1120.22 g/mol
LogP7.43
Rot. Bonds33

About [4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate

[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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 134552296) has the molecular formula C58H69N7O16 and a molecular weight of 1120.22 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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 Name[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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 CID134552296
Molecular FormulaC58H69N7O16
Molecular Weight1120.22 g/mol
Exact Mass1119.48
IUPAC Name[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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(OC(=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
InChIInChI=1S/C58H69N7O16/c1-38(2)50(66)33-42-9-17-46(18-10-42)78-54(70)59-25-29-74-34-58(35-75-30-26-60-55(71)79-47-19-11-43(12-20-47)63-51(67)39(3)4,36-76-31-27-61-56(72)80-48-21-13-44(14-22-48)64-52(68)40(5)6)37-77-32-28-62-57(73)81-49-23-15-45(16-24-49)65-53(69)41(7)8/h9-24H,1,3,5,7,25-37H2,2,4,6,8H3,(H,59,70)(H,60,71)(H,61,72)(H,62,73)(H,63,67)(H,64,68)(H,65,69)
InChIKeyDHBLWCNUIALTCN-UHFFFAOYSA-N
XLogP7.43
TPSA294.61 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001120.22
LogP ≤ 57.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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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Related Compounds

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
[4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate
CID 158632418
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
[4-(methoxyamino)phenyl] N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 176955321
sodium 2-[(4-acetamidophenoxy)carbonylamino]ethanesulfinate
CID 71535647
(4-acetamidophenyl) N-(2-chloroethyl)carbamate
CID 18922279
(4-acetylphenyl) N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 67894471
2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933949
tris[4-(2-methylprop-2-enoylamino)phenyl] stiborite
CID 172860369
2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 90224731
[4-(2-methylprop-2-enoylamino)phenoxy]boronic acid
CID 139688693
[4-(phenoxycarbonylamino)phenyl] 2-methylprop-2-enoate
CID 19076921

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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 [4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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 134552296) is [4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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 [4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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 [4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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(OC(=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.
What is the InChIKey of [4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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 DHBLWCNUIALTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H69N7O16/c1-38(2)50(66)33-42-9-17-46(18-10-42)78-54(70)59-25-29-74-34-58(35-75-30-26-60-55(71)79-47-19-11-43(12-20-47)63-51(67)39(3)4,36-76-31-27-61-56(72)80-48-21-13-44(14-22-48)64-52(68)40(5)6)37-77-32-28-62-57(73)81-49-23-15-45(16-24-49)65-53(69)41(7)8/h9-24H,1,3,5,7,25-37H2,2,4,6,8H3,(H,59,70)(H,60,71)(H,61,72)(H,62,73)(H,63,67)(H,64,68)(H,65,69).
What are the key properties of [4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]ethoxymethyl]-3-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxy]-2-[2-[[4-(2-methylprop-2-enoylamino)phenoxy]carbonylamino]ethoxymethyl]propoxy]ethyl]carbamate?
[4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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 1120.22 g/mol, XLogP of 7.43, 33 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoylamino)phenyl] N-[2-[2-[2-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]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 134552296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).