(E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid

C37H38N4O5 — CID 11707129

IUPAC(E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3cccnc3-5)CCCC2)cc1
InChIInChI=1S/C37H38N4O5/c42-31(43)17-12-24-10-14-27(15-11-24)39-36(45)37(18-4-5-19-37)40-35(44)26-13-16-28-29(23-26)41-21-22-46-30-9-6-20-38-33(30)34(41)32(28)25-7-2-1-3-8-25/h6,9-17,20,23,25H,1-5,7-8,18-19,21-22H2,(H,39,45)(H,40,44)(H,42,43)/b17-12+
InChIKeyMMXDIAOEHHXLMZ-SFQUDFHCSA-N
MW618.73 g/mol
LogP6.92
Rot. Bonds7

About (E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid

(E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid (PubChem CID 11707129) has the molecular formula C37H38N4O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid
PubChem CID11707129
Molecular FormulaC37H38N4O5
Molecular Weight618.73 g/mol
Exact Mass618.28
IUPAC Name(E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3cccnc3-5)CCCC2)cc1
InChIInChI=1S/C37H38N4O5/c42-31(43)17-12-24-10-14-27(15-11-24)39-36(45)37(18-4-5-19-37)40-35(44)26-13-16-28-29(23-26)41-21-22-46-30-9-6-20-38-33(30)34(41)32(28)25-7-2-1-3-8-25/h6,9-17,20,23,25H,1-5,7-8,18-19,21-22H2,(H,39,45)(H,40,44)(H,42,43)/b17-12+
InChIKeyMMXDIAOEHHXLMZ-SFQUDFHCSA-N
XLogP6.92
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 56.92
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-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid (CID 11707129) is (E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3cccnc3-5)CCCC2)cc1.
What is the InChIKey of (E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid?
The InChIKey is MMXDIAOEHHXLMZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C37H38N4O5/c42-31(43)17-12-24-10-14-27(15-11-24)39-36(45)37(18-4-5-19-37)40-35(44)26-13-16-28-29(23-26)41-21-22-46-30-9-6-20-38-33(30)34(41)32(28)25-7-2-1-3-8-25/h6,9-17,20,23,25H,1-5,7-8,18-19,21-22H2,(H,39,45)(H,40,44)(H,42,43)/b17-12+.
What are the key properties of (E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid?
(E)-3-[4-[[1-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid has a molecular weight of 618.73 g/mol, XLogP of 6.92, 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-[(18-cyclohexyl-8-oxa-3,11-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-enoic acid is sourced from PubChem (CID 11707129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).