bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate

C26H36N2O14 — CID 101377357

IUPACbis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate
SMILESC=C(C)C(=O)NCC(C)OC(=O)COC(=O)COC(=O)CCC(=O)OCC(=O)OCC(=O)OC(C)CNC(=O)C(=C)C
InChIInChI=1S/C26H36N2O14/c1-15(2)25(35)27-9-17(5)41-23(33)13-39-21(31)11-37-19(29)7-8-20(30)38-12-22(32)40-14-24(34)42-18(6)10-28-26(36)16(3)4/h17-18H,1,3,7-14H2,2,4-6H3,(H,27,35)(H,28,36)
InChIKeyYASNTANVRPJPTR-UHFFFAOYSA-N
MW600.57 g/mol
LogP-0.81
Rot. Bonds19

About bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate

bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate (PubChem CID 101377357) has the molecular formula C26H36N2O14 and a molecular weight of 600.57 g/mol. Its IUPAC name is bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate.

Molecular Properties

Compound Namebis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate
PubChem CID101377357
Molecular FormulaC26H36N2O14
Molecular Weight600.57 g/mol
Exact Mass600.22
IUPAC Namebis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate
SMILESC=C(C)C(=O)NCC(C)OC(=O)COC(=O)COC(=O)CCC(=O)OCC(=O)OCC(=O)OC(C)CNC(=O)C(=C)C
InChIInChI=1S/C26H36N2O14/c1-15(2)25(35)27-9-17(5)41-23(33)13-39-21(31)11-37-19(29)7-8-20(30)38-12-22(32)40-14-24(34)42-18(6)10-28-26(36)16(3)4/h17-18H,1,3,7-14H2,2,4-6H3,(H,27,35)(H,28,36)
InChIKeyYASNTANVRPJPTR-UHFFFAOYSA-N
XLogP-0.81
TPSA216.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
CID 152756749
2-methyl-N-[2-methyl-3-[3-methyl-4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide
CID 139442661
N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 159380399
2-methyl-N-[2-methyl-3-[2-[2-methyl-3-(2-methylprop-2-enoylamino)propoxy]ethoxy]propyl]prop-2-enamide
CID 129238388
N-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl]-2-methylprop-2-enamide
CID 175714960
hydron;N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 87755917
1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
CID 88908253
trimethyl-[2-methyl-3-(2-methylprop-2-enoylamino)propyl]azanium
CID 87943190
[2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate
CID 87327562
propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
CID 59532979
2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 88894719
propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate
CID 58298969

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate?
The IUPAC name of bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate (CID 101377357) is bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate.
What is the SMILES notation for bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate?
The canonical SMILES for bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate is C=C(C)C(=O)NCC(C)OC(=O)COC(=O)COC(=O)CCC(=O)OCC(=O)OCC(=O)OC(C)CNC(=O)C(=C)C.
What is the InChIKey of bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate?
The InChIKey is YASNTANVRPJPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O14/c1-15(2)25(35)27-9-17(5)41-23(33)13-39-21(31)11-37-19(29)7-8-20(30)38-12-22(32)40-14-24(34)42-18(6)10-28-26(36)16(3)4/h17-18H,1,3,7-14H2,2,4-6H3,(H,27,35)(H,28,36).
What are the key properties of bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate?
bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate has a molecular weight of 600.57 g/mol, XLogP of -0.81, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate is sourced from PubChem (CID 101377357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).