ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate

C33H28N2O6 — CID 132604376

IUPACethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate
SMILESCCOC(=O)C(=C\C=O)/C=C/c1ccc(NC(=O)CNC(=O)OC2Cc3ccccc3C#Cc3ccccc32)cc1
InChIInChI=1S/C33H28N2O6/c1-2-40-32(38)26(19-20-36)14-11-23-12-17-28(18-13-23)35-31(37)22-34-33(39)41-30-21-27-9-4-3-7-24(27)15-16-25-8-5-6-10-29(25)30/h3-14,17-20,30H,2,21-22H2,1H3,(H,34,39)(H,35,37)/b14-11+,26-19-
InChIKeyJTRLEVWOPLASFP-CTYDWANQSA-N
MW548.60 g/mol
LogP4.75
Rot. Bonds9

About ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate

ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate (PubChem CID 132604376) has the molecular formula C33H28N2O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate
PubChem CID132604376
Molecular FormulaC33H28N2O6
Molecular Weight548.60 g/mol
Exact Mass548.19
IUPAC Nameethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate
SMILESCCOC(=O)C(=C\C=O)/C=C/c1ccc(NC(=O)CNC(=O)OC2Cc3ccccc3C#Cc3ccccc32)cc1
InChIInChI=1S/C33H28N2O6/c1-2-40-32(38)26(19-20-36)14-11-23-12-17-28(18-13-23)35-31(37)22-34-33(39)41-30-21-27-9-4-3-7-24(27)15-16-25-8-5-6-10-29(25)30/h3-14,17-20,30H,2,21-22H2,1H3,(H,34,39)(H,35,37)/b14-11+,26-19-
InChIKeyJTRLEVWOPLASFP-CTYDWANQSA-N
XLogP4.75
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate with MolForge

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Related Compounds

2-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]acetic acid
CID 155023975
ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate
CID 59141364
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate
CID 160576422
2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxy)acetamide
CID 121324023
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
ethyl (E)-3-[4-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 35893702
(E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid
CID 18690278
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate
CID 59787042
ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate
CID 55686083
ethyl (E)-3-[4-(naphthalene-1-carbonylamino)phenyl]prop-2-enoate
CID 27902050
N-[2-(4-ethoxyanilino)-2-oxoethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56527949

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate (CID 132604376) is ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate is CCOC(=O)C(=C\C=O)/C=C/c1ccc(NC(=O)CNC(=O)OC2Cc3ccccc3C#Cc3ccccc32)cc1.
What is the InChIKey of ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate?
The InChIKey is JTRLEVWOPLASFP-CTYDWANQSA-N. The full InChI is InChI=1S/C33H28N2O6/c1-2-40-32(38)26(19-20-36)14-11-23-12-17-28(18-13-23)35-31(37)22-34-33(39)41-30-21-27-9-4-3-7-24(27)15-16-25-8-5-6-10-29(25)30/h3-14,17-20,30H,2,21-22H2,1H3,(H,34,39)(H,35,37)/b14-11+,26-19-.
What are the key properties of ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate?
ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate has a molecular weight of 548.60 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate is sourced from PubChem (CID 132604376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).