(2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate

C37H39ClN6O6 — CID 118722504

IUPAC(2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC(N)=O
InChIInChI=1S/C37H39ClN6O6/c1-3-49-29-18-26(12-9-22(29)11-14-31(46)50-21-30(39)45)42-36(48)37(15-6-16-37)43-35(47)24-10-13-27-28(17-24)44(2)33(32(27)23-7-4-5-8-23)34-40-19-25(38)20-41-34/h9-14,17-20,23H,3-8,15-16,21H2,1-2H3,(H2,39,45)(H,42,48)(H,43,47)/b14-11+
InChIKeyHGQIDRTVLISSLE-SDNWHVSQSA-N
MW699.21 g/mol
LogP5.68
Rot. Bonds12

About (2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate

(2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate (PubChem CID 118722504) has the molecular formula C37H39ClN6O6 and a molecular weight of 699.21 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
PubChem CID118722504
Molecular FormulaC37H39ClN6O6
Molecular Weight699.21 g/mol
Exact Mass698.26
IUPAC Name(2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC(N)=O
InChIInChI=1S/C37H39ClN6O6/c1-3-49-29-18-26(12-9-22(29)11-14-31(46)50-21-30(39)45)42-36(48)37(15-6-16-37)43-35(47)24-10-13-27-28(17-24)44(2)33(32(27)23-7-4-5-8-23)34-40-19-25(38)20-41-34/h9-14,17-20,23H,3-8,15-16,21H2,1-2H3,(H2,39,45)(H,42,48)(H,43,47)/b14-11+
InChIKeyHGQIDRTVLISSLE-SDNWHVSQSA-N
XLogP5.68
TPSA167.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.21
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate (CID 118722504) is (2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
The InChIKey is HGQIDRTVLISSLE-SDNWHVSQSA-N. The full InChI is InChI=1S/C37H39ClN6O6/c1-3-49-29-18-26(12-9-22(29)11-14-31(46)50-21-30(39)45)42-36(48)37(15-6-16-37)43-35(47)24-10-13-27-28(17-24)44(2)33(32(27)23-7-4-5-8-23)34-40-19-25(38)20-41-34/h9-14,17-20,23H,3-8,15-16,21H2,1-2H3,(H2,39,45)(H,42,48)(H,43,47)/b14-11+.
What are the key properties of (2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
(2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate has a molecular weight of 699.21 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 118722504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).