methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

C37H41N5O4 — CID 58765159

IUPACmethyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCn3ccnc3-5)CCCC2)cc1
InChIInChI=1S/C37H41N5O4/c1-46-31(43)17-12-25-10-14-28(15-11-25)39-36(45)37(18-5-6-19-37)40-35(44)27-13-16-29-30(24-27)42-22-7-21-41-23-20-38-34(41)33(42)32(29)26-8-3-2-4-9-26/h10-17,20,23-24,26H,2-9,18-19,21-22H2,1H3,(H,39,45)(H,40,44)/b17-12+
InChIKeyHBDURWFXTUCWSU-SFQUDFHCSA-N
MW619.77 g/mol
LogP6.82
Rot. Bonds7

About methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 58765159) has the molecular formula C37H41N5O4 and a molecular weight of 619.77 g/mol. Its IUPAC name is methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
PubChem CID58765159
Molecular FormulaC37H41N5O4
Molecular Weight619.77 g/mol
Exact Mass619.32
IUPAC Namemethyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCn3ccnc3-5)CCCC2)cc1
InChIInChI=1S/C37H41N5O4/c1-46-31(43)17-12-25-10-14-28(15-11-25)39-36(45)37(18-5-6-19-37)40-35(44)27-13-16-29-30(24-27)42-22-7-21-41-23-20-38-34(41)33(42)32(29)26-8-3-2-4-9-26/h10-17,20,23-24,26H,2-9,18-19,21-22H2,1H3,(H,39,45)(H,40,44)/b17-12+
InChIKeyHBDURWFXTUCWSU-SFQUDFHCSA-N
XLogP6.82
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 56.82
H-Bond Donors ≤ 52
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-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (CID 58765159) is methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCn3ccnc3-5)CCCC2)cc1.
What is the InChIKey of methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is HBDURWFXTUCWSU-SFQUDFHCSA-N. The full InChI is InChI=1S/C37H41N5O4/c1-46-31(43)17-12-25-10-14-28(15-11-25)39-36(45)37(18-5-6-19-37)40-35(44)27-13-16-29-30(24-27)42-22-7-21-41-23-20-38-34(41)33(42)32(29)26-8-3-2-4-9-26/h10-17,20,23-24,26H,2-9,18-19,21-22H2,1H3,(H,39,45)(H,40,44)/b17-12+.
What are the key properties of methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 619.77 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 58765159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).