(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-enoic acid

C37H37N5O5 — CID 11707204

IUPAC(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-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3cccnc3-5)CCCC2)cc1
InChIInChI=1S/C37H37N5O5/c43-30-22-42-29-21-25(13-16-27(29)32(24-7-2-1-3-8-24)34(42)33-28(40-30)9-6-20-38-33)35(46)41-37(18-4-5-19-37)36(47)39-26-14-10-23(11-15-26)12-17-31(44)45/h6,9-17,20-21,24H,1-5,7-8,18-19,22H2,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/b17-12+
InChIKeyJEPWKAPNFNIAPK-SFQUDFHCSA-N
MW631.73 g/mol
LogP6.48
Rot. Bonds7

About (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-enoic acid

(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-enoic acid (PubChem CID 11707204) has the molecular formula C37H37N5O5 and a molecular weight of 631.73 g/mol. Its IUPAC name is (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-enoic acid.

Molecular Properties

Compound Name(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-enoic acid
PubChem CID11707204
Molecular FormulaC37H37N5O5
Molecular Weight631.73 g/mol
Exact Mass631.28
IUPAC Name(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-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3cccnc3-5)CCCC2)cc1
InChIInChI=1S/C37H37N5O5/c43-30-22-42-29-21-25(13-16-27(29)32(24-7-2-1-3-8-24)34(42)33-28(40-30)9-6-20-38-33)35(46)41-37(18-4-5-19-37)36(47)39-26-14-10-23(11-15-26)12-17-31(44)45/h6,9-17,20-21,24H,1-5,7-8,18-19,22H2,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/b17-12+
InChIKeyJEPWKAPNFNIAPK-SFQUDFHCSA-N
XLogP6.48
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 56.48
H-Bond Donors ≤ 54
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-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-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-enoic acid?
The IUPAC name of (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-enoic acid (CID 11707204) is (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-enoic acid.
What is the SMILES notation for (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-enoic acid?
The canonical SMILES for (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-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3cccnc3-5)CCCC2)cc1.
What is the InChIKey of (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-enoic acid?
The InChIKey is JEPWKAPNFNIAPK-SFQUDFHCSA-N. The full InChI is InChI=1S/C37H37N5O5/c43-30-22-42-29-21-25(13-16-27(29)32(24-7-2-1-3-8-24)34(42)33-28(40-30)9-6-20-38-33)35(46)41-37(18-4-5-19-37)36(47)39-26-14-10-23(11-15-26)12-17-31(44)45/h6,9-17,20-21,24H,1-5,7-8,18-19,22H2,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/b17-12+.
What are the key properties of (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-enoic acid?
(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-enoic acid has a molecular weight of 631.73 g/mol, XLogP of 6.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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-enoic acid is sourced from PubChem (CID 11707204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).