2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate

C39H44N4O10 — CID 137315478

IUPAC2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC/N=C1\C=C/C(=C2\C(=O)C(c3ccc(N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)cc3NC(C)=O)=C2OC)C(NC(C)=O)=C1
InChIInChI=1S/C39H44N4O10/c1-22(2)37(47)51-17-14-40-27-10-12-29(31(20-27)41-25(7)44)33-35(46)34(36(33)50-9)30-13-11-28(21-32(30)42-26(8)45)43(15-18-52-38(48)23(3)4)16-19-53-39(49)24(5)6/h10-13,20-21H,1,3,5,14-19H2,2,4,6-9H3,(H,41,44)(H,42,45)/b33-29-,40-27+
InChIKeyVHVQJWWZAFMECF-OYFDQFBZSA-N
MW728.80 g/mol
LogP4.08
Rot. Bonds17

About 2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate

2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate (PubChem CID 137315478) has the molecular formula C39H44N4O10 and a molecular weight of 728.80 g/mol. Its IUPAC name is 2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate
PubChem CID137315478
Molecular FormulaC39H44N4O10
Molecular Weight728.80 g/mol
Exact Mass728.31
IUPAC Name2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC/N=C1\C=C/C(=C2\C(=O)C(c3ccc(N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)cc3NC(C)=O)=C2OC)C(NC(C)=O)=C1
InChIInChI=1S/C39H44N4O10/c1-22(2)37(47)51-17-14-40-27-10-12-29(31(20-27)41-25(7)44)33-35(46)34(36(33)50-9)30-13-11-28(21-32(30)42-26(8)45)43(15-18-52-38(48)23(3)4)16-19-53-39(49)24(5)6/h10-13,20-21H,1,3,5,14-19H2,2,4,6-9H3,(H,41,44)(H,42,45)/b33-29-,40-27+
InChIKeyVHVQJWWZAFMECF-OYFDQFBZSA-N
XLogP4.08
TPSA179.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 134354679
3-[N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]propyl 2-methylprop-2-enoate
CID 144769323
2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 122674501
N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 136988283
3-[4-(dimethylamino)-N-methylanilino]propyl 2-methylprop-2-enoate
CID 102277470
2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
2-[(4-aminobenzoyl)-methylamino]ethyl 2-methylprop-2-enoate
CID 142015863
N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide
CID 101202553
2-[N-ethyl-4-[2-(methylamino)cyclobuten-1-yl]anilino]ethyl 2-methylprop-2-enoate
CID 151360943
6-(N-methylanilino)hexyl 2-methylprop-2-enoate
CID 11780765
2-[(4-aminophenyl)sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
CID 123993867
3-[[1,1-bis[4-(dimethylamino)phenyl]-3-oxo-2-benzofuran-5-yl]-methylamino]propyl 2-methylprop-2-enoate
CID 20710250

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate (CID 137315478) is 2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC/N=C1\C=C/C(=C2\C(=O)C(c3ccc(N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)cc3NC(C)=O)=C2OC)C(NC(C)=O)=C1.
What is the InChIKey of 2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is VHVQJWWZAFMECF-OYFDQFBZSA-N. The full InChI is InChI=1S/C39H44N4O10/c1-22(2)37(47)51-17-14-40-27-10-12-29(31(20-27)41-25(7)44)33-35(46)34(36(33)50-9)30-13-11-28(21-32(30)42-26(8)45)43(15-18-52-38(48)23(3)4)16-19-53-39(49)24(5)6/h10-13,20-21H,1,3,5,14-19H2,2,4,6-9H3,(H,41,44)(H,42,45)/b33-29-,40-27+.
What are the key properties of 2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate?
2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 728.80 g/mol, XLogP of 4.08, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 137315478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).