(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-enoic acid

C36H39N5O4 — CID 58765246

IUPAC(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-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCn3ccnc3-5)CCCC2)cc1
InChIInChI=1S/C36H39N5O4/c42-30(43)16-11-24-9-13-27(14-10-24)38-35(45)36(17-4-5-18-36)39-34(44)26-12-15-28-29(23-26)41-21-6-20-40-22-19-37-33(40)32(41)31(28)25-7-2-1-3-8-25/h9-16,19,22-23,25H,1-8,17-18,20-21H2,(H,38,45)(H,39,44)(H,42,43)/b16-11+
InChIKeyNHXKCAVSNVSAAL-LFIBNONCSA-N
MW605.74 g/mol
LogP6.74
Rot. Bonds7

About (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-enoic acid

(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-enoic acid (PubChem CID 58765246) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is (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-enoic acid.

Molecular Properties

Compound Name(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-enoic acid
PubChem CID58765246
Molecular FormulaC36H39N5O4
Molecular Weight605.74 g/mol
Exact Mass605.30
IUPAC Name(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-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCn3ccnc3-5)CCCC2)cc1
InChIInChI=1S/C36H39N5O4/c42-30(43)16-11-24-9-13-27(14-10-24)38-35(45)36(17-4-5-18-36)39-34(44)26-12-15-28-29(23-26)41-21-6-20-40-22-19-37-33(40)32(41)31(28)25-7-2-1-3-8-25/h9-16,19,22-23,25H,1-8,17-18,20-21H2,(H,38,45)(H,39,44)(H,42,43)/b16-11+
InChIKeyNHXKCAVSNVSAAL-LFIBNONCSA-N
XLogP6.74
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-enoic acid?
The IUPAC name of (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-enoic acid (CID 58765246) is (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-enoic acid.
What is the SMILES notation for (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-enoic acid?
The canonical SMILES for (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-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCn3ccnc3-5)CCCC2)cc1.
What is the InChIKey of (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-enoic acid?
The InChIKey is NHXKCAVSNVSAAL-LFIBNONCSA-N. The full InChI is InChI=1S/C36H39N5O4/c42-30(43)16-11-24-9-13-27(14-10-24)38-35(45)36(17-4-5-18-36)39-34(44)26-12-15-28-29(23-26)41-21-6-20-40-22-19-37-33(40)32(41)31(28)25-7-2-1-3-8-25/h9-16,19,22-23,25H,1-8,17-18,20-21H2,(H,38,45)(H,39,44)(H,42,43)/b16-11+.
What are the key properties of (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-enoic acid?
(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-enoic acid has a molecular weight of 605.74 g/mol, XLogP of 6.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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-enoic acid is sourced from PubChem (CID 58765246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).