(2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid

C39H40ClN5O9 — CID 118722197

IUPAC(2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OC(=O)C[C@H](O)C(=O)O
InChIInChI=1S/C39H40ClN5O9/c1-3-53-30-18-26(12-9-22(30)11-14-31(47)54-32(48)19-29(46)37(50)51)43-38(52)39(15-6-16-39)44-36(49)24-10-13-27-28(17-24)45(2)34(33(27)23-7-4-5-8-23)35-41-20-25(40)21-42-35/h9-14,17-18,20-21,23,29,46H,3-8,15-16,19H2,1-2H3,(H,43,52)(H,44,49)(H,50,51)/b14-11+/t29-/m0/s1
InChIKeyPOPOZZTVOGAPDX-BBTLOVRBSA-N
MW758.23 g/mol
LogP5.55
Rot. Bonds13

About (2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid

(2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 118722197) has the molecular formula C39H40ClN5O9 and a molecular weight of 758.23 g/mol. Its IUPAC name is (2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid
PubChem CID118722197
Molecular FormulaC39H40ClN5O9
Molecular Weight758.23 g/mol
Exact Mass757.25
IUPAC Name(2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OC(=O)C[C@H](O)C(=O)O
InChIInChI=1S/C39H40ClN5O9/c1-3-53-30-18-26(12-9-22(30)11-14-31(47)54-32(48)19-29(46)37(50)51)43-38(52)39(15-6-16-39)44-36(49)24-10-13-27-28(17-24)45(2)34(33(27)23-7-4-5-8-23)35-41-20-25(40)21-42-35/h9-14,17-18,20-21,23,29,46H,3-8,15-16,19H2,1-2H3,(H,43,52)(H,44,49)(H,50,51)/b14-11+/t29-/m0/s1
InChIKeyPOPOZZTVOGAPDX-BBTLOVRBSA-N
XLogP5.55
TPSA199.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.23
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid (CID 118722197) is (2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OC(=O)C[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is POPOZZTVOGAPDX-BBTLOVRBSA-N. The full InChI is InChI=1S/C39H40ClN5O9/c1-3-53-30-18-26(12-9-22(30)11-14-31(47)54-32(48)19-29(46)37(50)51)43-38(52)39(15-6-16-39)44-36(49)24-10-13-27-28(17-24)45(2)34(33(27)23-7-4-5-8-23)35-41-20-25(40)21-42-35/h9-14,17-18,20-21,23,29,46H,3-8,15-16,19H2,1-2H3,(H,43,52)(H,44,49)(H,50,51)/b14-11+/t29-/m0/s1.
What are the key properties of (2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid?
(2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 758.23 g/mol, XLogP of 5.55, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 118722197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).