ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

C40H44N4O4 — CID 11650370

IUPACethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ncccc3-5)CCCC2)cc1
InChIInChI=1S/C40H44N4O4/c1-2-48-35(45)21-16-27-14-18-30(19-15-27)42-39(47)40(22-6-7-23-40)43-38(46)29-17-20-32-34(26-29)44-25-9-13-33-31(12-8-24-41-33)37(44)36(32)28-10-4-3-5-11-28/h8,12,14-21,24,26,28H,2-7,9-11,13,22-23,25H2,1H3,(H,42,47)(H,43,46)/b21-16+
InChIKeyGPRUFWCDEYOKHP-LTGZKZEYSA-N
MW644.82 g/mol
LogP7.95
Rot. Bonds8

About ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 11650370) has the molecular formula C40H44N4O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
PubChem CID11650370
Molecular FormulaC40H44N4O4
Molecular Weight644.82 g/mol
Exact Mass644.34
IUPAC Nameethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ncccc3-5)CCCC2)cc1
InChIInChI=1S/C40H44N4O4/c1-2-48-35(45)21-16-27-14-18-30(19-15-27)42-39(47)40(22-6-7-23-40)43-38(46)29-17-20-32-34(26-29)44-25-9-13-33-31(12-8-24-41-33)37(44)36(32)28-10-4-3-5-11-28/h8,12,14-21,24,26,28H,2-7,9-11,13,22-23,25H2,1H3,(H,42,47)(H,43,46)/b21-16+
InChIKeyGPRUFWCDEYOKHP-LTGZKZEYSA-N
XLogP7.95
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (CID 11650370) is ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ncccc3-5)CCCC2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is GPRUFWCDEYOKHP-LTGZKZEYSA-N. The full InChI is InChI=1S/C40H44N4O4/c1-2-48-35(45)21-16-27-14-18-30(19-15-27)42-39(47)40(22-6-7-23-40)43-38(46)29-17-20-32-34(26-29)44-25-9-13-33-31(12-8-24-41-33)37(44)36(32)28-10-4-3-5-11-28/h8,12,14-21,24,26,28H,2-7,9-11,13,22-23,25H2,1H3,(H,42,47)(H,43,46)/b21-16+.
What are the key properties of ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 644.82 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11650370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).