(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

C36H38FN5O5 — CID 118730999

IUPAC(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C36H38FN5O5/c1-3-47-34-23(12-17-31(43)44)11-16-30(39-34)40-35(46)36(18-7-19-36)41-33(45)24-10-15-29-27(20-24)22(2)32(28-14-13-25(37)21-38-28)42(29)26-8-5-4-6-9-26/h10-17,20-21,26H,3-9,18-19H2,1-2H3,(H,41,45)(H,43,44)(H,39,40,46)/b17-12+
InChIKeyPYRYMHAGOOXWAZ-SFQUDFHCSA-N
MW639.73 g/mol
LogP6.84
Rot. Bonds10

About (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118730999) has the molecular formula C36H38FN5O5 and a molecular weight of 639.73 g/mol. Its IUPAC name is (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118730999
Molecular FormulaC36H38FN5O5
Molecular Weight639.73 g/mol
Exact Mass639.29
IUPAC Name(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid
SMILESCCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C36H38FN5O5/c1-3-47-34-23(12-17-31(43)44)11-16-30(39-34)40-35(46)36(18-7-19-36)41-33(45)24-10-15-29-27(20-24)22(2)32(28-14-13-25(37)21-38-28)42(29)26-8-5-4-6-9-26/h10-17,20-21,26H,3-9,18-19H2,1-2H3,(H,41,45)(H,43,44)(H,39,40,46)/b17-12+
InChIKeyPYRYMHAGOOXWAZ-SFQUDFHCSA-N
XLogP6.84
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid (CID 118730999) is (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PYRYMHAGOOXWAZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C36H38FN5O5/c1-3-47-34-23(12-17-31(43)44)11-16-30(39-34)40-35(46)36(18-7-19-36)41-33(45)24-10-15-29-27(20-24)22(2)32(28-14-13-25(37)21-38-28)42(29)26-8-5-4-6-9-26/h10-17,20-21,26H,3-9,18-19H2,1-2H3,(H,41,45)(H,43,44)(H,39,40,46)/b17-12+.
What are the key properties of (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 639.73 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118730999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).