methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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

C38H39N5O5 — CID 11607063

IUPACmethyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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
SMILESCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3cccnc3-5)CCCC2)cc1
InChIInChI=1S/C38H39N5O5/c1-48-32(45)18-13-24-11-15-27(16-12-24)40-37(47)38(19-5-6-20-38)42-36(46)26-14-17-28-30(22-26)43-23-31(44)41-29-10-7-21-39-34(29)35(43)33(28)25-8-3-2-4-9-25/h7,10-18,21-22,25H,2-6,8-9,19-20,23H2,1H3,(H,40,47)(H,41,44)(H,42,46)/b18-13+
InChIKeyGCOBHJUIKPZOCN-QGOAFFKASA-N
MW645.76 g/mol
LogP6.57
Rot. Bonds7

About methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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

methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 11607063) has the molecular formula C38H39N5O5 and a molecular weight of 645.76 g/mol. Its IUPAC name is methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 Namemethyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 CID11607063
Molecular FormulaC38H39N5O5
Molecular Weight645.76 g/mol
Exact Mass645.30
IUPAC Namemethyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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
SMILESCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3cccnc3-5)CCCC2)cc1
InChIInChI=1S/C38H39N5O5/c1-48-32(45)18-13-24-11-15-27(16-12-24)40-37(47)38(19-5-6-20-38)42-36(46)26-14-17-28-30(22-26)43-23-31(44)41-29-10-7-21-39-34(29)35(43)33(28)25-8-3-2-4-9-25/h7,10-18,21-22,25H,2-6,8-9,19-20,23H2,1H3,(H,40,47)(H,41,44)(H,42,46)/b18-13+
InChIKeyGCOBHJUIKPZOCN-QGOAFFKASA-N
XLogP6.57
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 11607063) is methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 COC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3cccnc3-5)CCCC2)cc1.
What is the InChIKey of methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 GCOBHJUIKPZOCN-QGOAFFKASA-N. The full InChI is InChI=1S/C38H39N5O5/c1-48-32(45)18-13-24-11-15-27(16-12-24)40-37(47)38(19-5-6-20-38)42-36(46)26-14-17-28-30(22-26)43-23-31(44)41-29-10-7-21-39-34(29)35(43)33(28)25-8-3-2-4-9-25/h7,10-18,21-22,25H,2-6,8-9,19-20,23H2,1H3,(H,40,47)(H,41,44)(H,42,46)/b18-13+.
What are the key properties of methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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?
methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 645.76 g/mol, XLogP of 6.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[1-[(18-cyclohexyl-9-oxo-3,8,11-triazatetracyclo[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 11607063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).